1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-3-propan-2-yl-1,2,4-triazole);1-methyl-5-propan-2-yltriazole;1-methyl-5-propan-2-yl-1,2,4-triazole

C38H68N16 — CID 159352885

IUPAC1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-3-propan-2-yl-1,2,4-triazole);1-methyl-5-propan-2-yltriazole;1-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1ccn(C)n1.CC(C)c1ccnn1C.CC(C)c1cnnn1C.CC(C)c1ncn(C)n1.CC(C)c1ncn(C)n1.CC(C)c1ncnn1C
InChIInChI=1S/2C7H12N2.4C6H11N3/c1-6(2)7-4-5-9(3)8-7;1-6(2)7-4-5-8-9(7)3;2*1-5(2)6-7-4-9(3)8-6;1-5(2)6-7-4-8-9(6)3;1-5(2)6-4-7-8-9(6)3/h2*4-6H,1-3H3;4*4-5H,1-3H3
InChIKeyLHNZCAUTVJNLAA-UHFFFAOYSA-N
MW749.07 g/mol
LogP6.84
Rot. Bonds6

About 1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-3-propan-2-yl-1,2,4-triazole);1-methyl-5-propan-2-yltriazole;1-methyl-5-propan-2-yl-1,2,4-triazole

1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-3-propan-2-yl-1,2,4-triazole);1-methyl-5-propan-2-yltriazole;1-methyl-5-propan-2-yl-1,2,4-triazole (PubChem CID 159352885) has the molecular formula C38H68N16 and a molecular weight of 749.07 g/mol. Its IUPAC name is 1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-3-propan-2-yl-1,2,4-triazole);1-methyl-5-propan-2-yltriazole;1-methyl-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-3-propan-2-yl-1,2,4-triazole);1-methyl-5-propan-2-yltriazole;1-methyl-5-propan-2-yl-1,2,4-triazole
PubChem CID159352885
Molecular FormulaC38H68N16
Molecular Weight749.07 g/mol
Exact Mass748.58
IUPAC Name1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-3-propan-2-yl-1,2,4-triazole);1-methyl-5-propan-2-yltriazole;1-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1ccn(C)n1.CC(C)c1ccnn1C.CC(C)c1cnnn1C.CC(C)c1ncn(C)n1.CC(C)c1ncn(C)n1.CC(C)c1ncnn1C
InChIInChI=1S/2C7H12N2.4C6H11N3/c1-6(2)7-4-5-9(3)8-7;1-6(2)7-4-5-8-9(7)3;2*1-5(2)6-7-4-9(3)8-6;1-5(2)6-7-4-8-9(6)3;1-5(2)6-4-7-8-9(6)3/h2*4-6H,1-3H3;4*4-5H,1-3H3
InChIKeyLHNZCAUTVJNLAA-UHFFFAOYSA-N
XLogP6.84
TPSA158.48 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.07
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-3-propan-2-yl-1,2,4-triazole);1-methyl-5-propan-2-yltriazole;1-methyl-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-3-propan-2-yl-1,2,4-triazole);1-methyl-5-propan-2-yltriazole;1-methyl-5-propan-2-yl-1,2,4-triazole (CID 159352885) is 1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-3-propan-2-yl-1,2,4-triazole);1-methyl-5-propan-2-yltriazole;1-methyl-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-3-propan-2-yl-1,2,4-triazole);1-methyl-5-propan-2-yltriazole;1-methyl-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-3-propan-2-yl-1,2,4-triazole);1-methyl-5-propan-2-yltriazole;1-methyl-5-propan-2-yl-1,2,4-triazole is CC(C)c1ccn(C)n1.CC(C)c1ccnn1C.CC(C)c1cnnn1C.CC(C)c1ncn(C)n1.CC(C)c1ncn(C)n1.CC(C)c1ncnn1C.
What is the InChIKey of 1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-3-propan-2-yl-1,2,4-triazole);1-methyl-5-propan-2-yltriazole;1-methyl-5-propan-2-yl-1,2,4-triazole?
The InChIKey is LHNZCAUTVJNLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12N2.4C6H11N3/c1-6(2)7-4-5-9(3)8-7;1-6(2)7-4-5-8-9(7)3;2*1-5(2)6-7-4-9(3)8-6;1-5(2)6-7-4-8-9(6)3;1-5(2)6-4-7-8-9(6)3/h2*4-6H,1-3H3;4*4-5H,1-3H3.
What are the key properties of 1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-3-propan-2-yl-1,2,4-triazole);1-methyl-5-propan-2-yltriazole;1-methyl-5-propan-2-yl-1,2,4-triazole?
1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-3-propan-2-yl-1,2,4-triazole);1-methyl-5-propan-2-yltriazole;1-methyl-5-propan-2-yl-1,2,4-triazole has a molecular weight of 749.07 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;bis(1-methyl-3-propan-2-yl-1,2,4-triazole);1-methyl-5-propan-2-yltriazole;1-methyl-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 159352885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).