3,4-dimethyl-5-pentyl-1,2,4-triazole

C9H17N3 — CID 91086402

IUPAC3,4-dimethyl-5-pentyl-1,2,4-triazole
SMILESCCCCCc1nnc(C)n1C
InChIInChI=1S/C9H17N3/c1-4-5-6-7-9-11-10-8(2)12(9)3/h4-7H2,1-3H3
InChIKeyCVNONAVCVNWRHY-UHFFFAOYSA-N
MW167.26 g/mol
LogP1.86
Rot. Bonds4

About 3,4-dimethyl-5-pentyl-1,2,4-triazole

3,4-dimethyl-5-pentyl-1,2,4-triazole (PubChem CID 91086402) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 3,4-dimethyl-5-pentyl-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dimethyl-5-pentyl-1,2,4-triazole
PubChem CID91086402
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name3,4-dimethyl-5-pentyl-1,2,4-triazole
SMILESCCCCCc1nnc(C)n1C
InChIInChI=1S/C9H17N3/c1-4-5-6-7-9-11-10-8(2)12(9)3/h4-7H2,1-3H3
InChIKeyCVNONAVCVNWRHY-UHFFFAOYSA-N
XLogP1.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-pentyl-1,2,4-triazole?
The IUPAC name of 3,4-dimethyl-5-pentyl-1,2,4-triazole (CID 91086402) is 3,4-dimethyl-5-pentyl-1,2,4-triazole.
What is the SMILES notation for 3,4-dimethyl-5-pentyl-1,2,4-triazole?
The canonical SMILES for 3,4-dimethyl-5-pentyl-1,2,4-triazole is CCCCCc1nnc(C)n1C.
What is the InChIKey of 3,4-dimethyl-5-pentyl-1,2,4-triazole?
The InChIKey is CVNONAVCVNWRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-4-5-6-7-9-11-10-8(2)12(9)3/h4-7H2,1-3H3.
What are the key properties of 3,4-dimethyl-5-pentyl-1,2,4-triazole?
3,4-dimethyl-5-pentyl-1,2,4-triazole has a molecular weight of 167.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-pentyl-1,2,4-triazole is sourced from PubChem (CID 91086402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).