1-(3-methylbutan-2-yl)-1,2,4-triazole

C7H13N3 — CID 58125125

IUPAC1-(3-methylbutan-2-yl)-1,2,4-triazole
SMILESCC(C)C(C)n1cncn1
InChIInChI=1S/C7H13N3/c1-6(2)7(3)10-5-8-4-9-10/h4-7H,1-3H3
InChIKeyQPGDRLHTIWMKFY-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.50
Rot. Bonds2

About 1-(3-methylbutan-2-yl)-1,2,4-triazole

1-(3-methylbutan-2-yl)-1,2,4-triazole (PubChem CID 58125125) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-(3-methylbutan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-methylbutan-2-yl)-1,2,4-triazole
PubChem CID58125125
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name1-(3-methylbutan-2-yl)-1,2,4-triazole
SMILESCC(C)C(C)n1cncn1
InChIInChI=1S/C7H13N3/c1-6(2)7(3)10-5-8-4-9-10/h4-7H,1-3H3
InChIKeyQPGDRLHTIWMKFY-UHFFFAOYSA-N
XLogP1.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutan-2-yl)-1,2,4-triazole?
The IUPAC name of 1-(3-methylbutan-2-yl)-1,2,4-triazole (CID 58125125) is 1-(3-methylbutan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-methylbutan-2-yl)-1,2,4-triazole?
The canonical SMILES for 1-(3-methylbutan-2-yl)-1,2,4-triazole is CC(C)C(C)n1cncn1.
What is the InChIKey of 1-(3-methylbutan-2-yl)-1,2,4-triazole?
The InChIKey is QPGDRLHTIWMKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3/c1-6(2)7(3)10-5-8-4-9-10/h4-7H,1-3H3.
What are the key properties of 1-(3-methylbutan-2-yl)-1,2,4-triazole?
1-(3-methylbutan-2-yl)-1,2,4-triazole has a molecular weight of 139.20 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 58125125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).