2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yltriazole

C44H68N14O — CID 158953303

IUPAC2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yltriazole
SMILESCC(C)c1ccn[nH]1.CC(C)c1ccncc1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1nnco1.CC(C)n1cccn1.CC(C)n1nccn1
InChIInChI=1S/C8H11N.2C7H10N2.2C6H10N2.C5H9N3.C5H8N2O/c1-7(2)8-3-5-9-6-4-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)8-5-3-4-7-8;1-5(2)6-3-4-7-8-6;1-5(2)8-6-3-4-7-8;1-4(2)5-7-6-3-8-5/h3-7H,1-2H3;2*3-6H,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,7,8);3-5H,1-2H3;3-4H,1-2H3
InChIKeyJLRUJSHOXVLPSD-UHFFFAOYSA-N
MW809.13 g/mol
LogP10.45
Rot. Bonds7

About 2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yltriazole

2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yltriazole (PubChem CID 158953303) has the molecular formula C44H68N14O and a molecular weight of 809.13 g/mol. Its IUPAC name is 2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yltriazole.

Molecular Properties

Compound Name2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yltriazole
PubChem CID158953303
Molecular FormulaC44H68N14O
Molecular Weight809.13 g/mol
Exact Mass808.57
IUPAC Name2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yltriazole
SMILESCC(C)c1ccn[nH]1.CC(C)c1ccncc1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1nnco1.CC(C)n1cccn1.CC(C)n1nccn1
InChIInChI=1S/C8H11N.2C7H10N2.2C6H10N2.C5H9N3.C5H8N2O/c1-7(2)8-3-5-9-6-4-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)8-5-3-4-7-8;1-5(2)6-3-4-7-8-6;1-5(2)8-6-3-4-7-8;1-4(2)5-7-6-3-8-5/h3-7H,1-2H3;2*3-6H,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,7,8);3-5H,1-2H3;3-4H,1-2H3
InChIKeyJLRUJSHOXVLPSD-UHFFFAOYSA-N
XLogP10.45
TPSA180.58 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.13
LogP ≤ 510.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yltriazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yltriazole?
The IUPAC name of 2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yltriazole (CID 158953303) is 2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yltriazole.
What is the SMILES notation for 2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yltriazole?
The canonical SMILES for 2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yltriazole is CC(C)c1ccn[nH]1.CC(C)c1ccncc1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1nnco1.CC(C)n1cccn1.CC(C)n1nccn1.
What is the InChIKey of 2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yltriazole?
The InChIKey is JLRUJSHOXVLPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.2C7H10N2.2C6H10N2.C5H9N3.C5H8N2O/c1-7(2)8-3-5-9-6-4-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)8-5-3-4-7-8;1-5(2)6-3-4-7-8-6;1-5(2)8-6-3-4-7-8;1-4(2)5-7-6-3-8-5/h3-7H,1-2H3;2*3-6H,1-2H3;3-6H,1-2H3;3-5H,1-2H3,(H,7,8);3-5H,1-2H3;3-4H,1-2H3.
What are the key properties of 2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yltriazole?
2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yltriazole has a molecular weight of 809.13 g/mol, XLogP of 10.45, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1,3,4-oxadiazole;2-propan-2-ylpyrazine;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine;2-propan-2-yltriazole is sourced from PubChem (CID 158953303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).