2-tert-butylpyrazine;1-tert-butylpyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine

C167H279N57 — CID 158335338

IUPAC2-tert-butylpyrazine;1-tert-butylpyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine
SMILESCC.CC.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccnnc1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1cncnn1.CC(C)(C)c1cnnnc1.CC(C)(C)c1ncccn1.CC(C)(C)c1nccnn1.CC(C)(C)c1ncn[nH]1.CC(C)(C)c1ncncn1.CC(C)(C)c1nn[nH]n1.CC(C)(C)n1cccn1.CC(C)(C)n1ccnn1.CC(C)(C)n1cncn1.CC(C)(C)n1cnnn1.CC(C)c1ccnnn1.CC(C)c1cnncn1.[H][H].[H][H].[H][H]
InChIInChI=1S/3C9H13N.6C8H12N2.4C7H11N3.2C7H12N2.4C6H11N3.2C6H9N3.2C5H10N4.2C2H6.3H2/c1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-4-5-9-10-6-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-7(2,3)6-9-4-8-5-10-6;1-7(2,3)6-4-8-5-9-10-6;1-7(2,3)6-4-8-10-9-5-6;1-7(2,3)6-8-4-5-9-10-6;1-7(2,3)9-6-4-5-8-9;1-7(2,3)6-4-5-8-9-6;1-6(2,3)9-5-7-4-8-9;1-6(2,3)5-7-4-8-9-5;1-6(2,3)9-5-4-7-8-9;1-6(2,3)5-4-7-9-8-5;1-5(2)6-3-8-9-4-7-6;1-5(2)6-3-4-7-9-8-6;1-5(2,3)9-4-6-7-8-9;1-5(2,3)4-6-8-9-7-4;2*1-2;;;/h3*4-7H,1-3H3;6*4-6H,1-3H3;4*4-5H,1-3H3;4-6H,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3;4H,1-3H3,(H,7,8,9);4-5H,1-3H3;4H,1-3H3,(H,7,8,9);2*3-5H,1-2H3;4H,1-3H3;1-3H3,(H,6,7,8,9);2*1-2H3;3*1H
InChIKeyGQMXTWTUOROZLR-UHFFFAOYSA-N
MW3085.47 g/mol
LogP35.78
Rot. Bonds2

About 2-tert-butylpyrazine;1-tert-butylpyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine

2-tert-butylpyrazine;1-tert-butylpyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine (PubChem CID 158335338) has the molecular formula C167H279N57 and a molecular weight of 3085.47 g/mol. Its IUPAC name is 2-tert-butylpyrazine;1-tert-butylpyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine.

Molecular Properties

Compound Name2-tert-butylpyrazine;1-tert-butylpyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine
PubChem CID158335338
Molecular FormulaC167H279N57
Molecular Weight3085.47 g/mol
Exact Mass3083.36
IUPAC Name2-tert-butylpyrazine;1-tert-butylpyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine
SMILESCC.CC.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccnnc1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1cncnn1.CC(C)(C)c1cnnnc1.CC(C)(C)c1ncccn1.CC(C)(C)c1nccnn1.CC(C)(C)c1ncn[nH]1.CC(C)(C)c1ncncn1.CC(C)(C)c1nn[nH]n1.CC(C)(C)n1cccn1.CC(C)(C)n1ccnn1.CC(C)(C)n1cncn1.CC(C)(C)n1cnnn1.CC(C)c1ccnnn1.CC(C)c1cnncn1.[H][H].[H][H].[H][H]
InChIInChI=1S/3C9H13N.6C8H12N2.4C7H11N3.2C7H12N2.4C6H11N3.2C6H9N3.2C5H10N4.2C2H6.3H2/c1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-4-5-9-10-6-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-7(2,3)6-9-4-8-5-10-6;1-7(2,3)6-4-8-5-9-10-6;1-7(2,3)6-4-8-10-9-5-6;1-7(2,3)6-8-4-5-9-10-6;1-7(2,3)9-6-4-5-8-9;1-7(2,3)6-4-5-8-9-6;1-6(2,3)9-5-7-4-8-9;1-6(2,3)5-7-4-8-9-5;1-6(2,3)9-5-4-7-8-9;1-6(2,3)5-4-7-9-8-5;1-5(2)6-3-8-9-4-7-6;1-5(2)6-3-4-7-9-8-6;1-5(2,3)9-4-6-7-8-9;1-5(2,3)4-6-8-9-7-4;2*1-2;;;/h3*4-7H,1-3H3;6*4-6H,1-3H3;4*4-5H,1-3H3;4-6H,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3;4H,1-3H3,(H,7,8,9);4-5H,1-3H3;4H,1-3H3,(H,7,8,9);2*3-5H,1-2H3;4H,1-3H3;1-3H3,(H,6,7,8,9);2*1-2H3;3*1H
InChIKeyGQMXTWTUOROZLR-UHFFFAOYSA-N
XLogP35.78
TPSA714.49 Ų
H-Bond Donors4
H-Bond Acceptors53
Rotatable Bonds2
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003085.47
LogP ≤ 535.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1053

Analyze 2-tert-butylpyrazine;1-tert-butylpyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylpyrazine;1-tert-butylpyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine?
The IUPAC name of 2-tert-butylpyrazine;1-tert-butylpyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine (CID 158335338) is 2-tert-butylpyrazine;1-tert-butylpyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine.
What is the SMILES notation for 2-tert-butylpyrazine;1-tert-butylpyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine?
The canonical SMILES for 2-tert-butylpyrazine;1-tert-butylpyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine is CC.CC.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccnnc1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1cncnn1.CC(C)(C)c1cnnnc1.CC(C)(C)c1ncccn1.CC(C)(C)c1nccnn1.CC(C)(C)c1ncn[nH]1.CC(C)(C)c1ncncn1.CC(C)(C)c1nn[nH]n1.CC(C)(C)n1cccn1.CC(C)(C)n1ccnn1.CC(C)(C)n1cncn1.CC(C)(C)n1cnnn1.CC(C)c1ccnnn1.CC(C)c1cnncn1.[H][H].[H][H].[H][H].
What is the InChIKey of 2-tert-butylpyrazine;1-tert-butylpyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine?
The InChIKey is GQMXTWTUOROZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H13N.6C8H12N2.4C7H11N3.2C7H12N2.4C6H11N3.2C6H9N3.2C5H10N4.2C2H6.3H2/c1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-4-5-9-10-6-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-7(2,3)6-9-4-8-5-10-6;1-7(2,3)6-4-8-5-9-10-6;1-7(2,3)6-4-8-10-9-5-6;1-7(2,3)6-8-4-5-9-10-6;1-7(2,3)9-6-4-5-8-9;1-7(2,3)6-4-5-8-9-6;1-6(2,3)9-5-7-4-8-9;1-6(2,3)5-7-4-8-9-5;1-6(2,3)9-5-4-7-8-9;1-6(2,3)5-4-7-9-8-5;1-5(2)6-3-8-9-4-7-6;1-5(2)6-3-4-7-9-8-6;1-5(2,3)9-4-6-7-8-9;1-5(2,3)4-6-8-9-7-4;2*1-2;;;/h3*4-7H,1-3H3;6*4-6H,1-3H3;4*4-5H,1-3H3;4-6H,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3;4H,1-3H3,(H,7,8,9);4-5H,1-3H3;4H,1-3H3,(H,7,8,9);2*3-5H,1-2H3;4H,1-3H3;1-3H3,(H,6,7,8,9);2*1-2H3;3*1H.
What are the key properties of 2-tert-butylpyrazine;1-tert-butylpyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine?
2-tert-butylpyrazine;1-tert-butylpyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine has a molecular weight of 3085.47 g/mol, XLogP of 35.78, 2 rotatable bonds, 4 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylpyrazine;1-tert-butylpyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3,5-triazine;3-tert-butyl-1,2,4-triazine;5-tert-butyltriazine;6-tert-butyl-1,2,4-triazine;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;ethane;molecular hydrogen;4-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine is sourced from PubChem (CID 158335338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).