1-hexan-2-yl-1,2,4-triazole

C8H15N3 — CID 19745079

IUPAC1-hexan-2-yl-1,2,4-triazole
SMILESCCCCC(C)n1cncn1
InChIInChI=1S/C8H15N3/c1-3-4-5-8(2)11-7-9-6-10-11/h6-8H,3-5H2,1-2H3
InChIKeyIIZBEBKNYDLKOG-UHFFFAOYSA-N
MW153.23 g/mol
LogP2.03
Rot. Bonds4

About 1-hexan-2-yl-1,2,4-triazole

1-hexan-2-yl-1,2,4-triazole (PubChem CID 19745079) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is 1-hexan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-hexan-2-yl-1,2,4-triazole
PubChem CID19745079
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC Name1-hexan-2-yl-1,2,4-triazole
SMILESCCCCC(C)n1cncn1
InChIInChI=1S/C8H15N3/c1-3-4-5-8(2)11-7-9-6-10-11/h6-8H,3-5H2,1-2H3
InChIKeyIIZBEBKNYDLKOG-UHFFFAOYSA-N
XLogP2.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-hexan-2-yl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-hexan-2-yl-1,2,4-triazole?
The IUPAC name of 1-hexan-2-yl-1,2,4-triazole (CID 19745079) is 1-hexan-2-yl-1,2,4-triazole.
What is the SMILES notation for 1-hexan-2-yl-1,2,4-triazole?
The canonical SMILES for 1-hexan-2-yl-1,2,4-triazole is CCCCC(C)n1cncn1.
What is the InChIKey of 1-hexan-2-yl-1,2,4-triazole?
The InChIKey is IIZBEBKNYDLKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3/c1-3-4-5-8(2)11-7-9-6-10-11/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-hexan-2-yl-1,2,4-triazole?
1-hexan-2-yl-1,2,4-triazole has a molecular weight of 153.23 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-2-yl-1,2,4-triazole is sourced from PubChem (CID 19745079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).