5-heptan-2-yl-1H-1,2,4-triazole

C9H17N3 — CID 67870833

IUPAC5-heptan-2-yl-1H-1,2,4-triazole
SMILESCCCCCC(C)c1ncn[nH]1
InChIInChI=1S/C9H17N3/c1-3-4-5-6-8(2)9-10-7-11-12-9/h7-8H,3-6H2,1-2H3,(H,10,11,12)
InChIKeyRHDVVTNQNKOMKR-UHFFFAOYSA-N
MW167.26 g/mol
LogP2.49
Rot. Bonds5

About 5-heptan-2-yl-1H-1,2,4-triazole

5-heptan-2-yl-1H-1,2,4-triazole (PubChem CID 67870833) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 5-heptan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-heptan-2-yl-1H-1,2,4-triazole
PubChem CID67870833
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name5-heptan-2-yl-1H-1,2,4-triazole
SMILESCCCCCC(C)c1ncn[nH]1
InChIInChI=1S/C9H17N3/c1-3-4-5-6-8(2)9-10-7-11-12-9/h7-8H,3-6H2,1-2H3,(H,10,11,12)
InChIKeyRHDVVTNQNKOMKR-UHFFFAOYSA-N
XLogP2.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-heptan-2-yl-1H-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 5-heptan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-heptan-2-yl-1H-1,2,4-triazole (CID 67870833) is 5-heptan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-heptan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-heptan-2-yl-1H-1,2,4-triazole is CCCCCC(C)c1ncn[nH]1.
What is the InChIKey of 5-heptan-2-yl-1H-1,2,4-triazole?
The InChIKey is RHDVVTNQNKOMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-3-4-5-6-8(2)9-10-7-11-12-9/h7-8H,3-6H2,1-2H3,(H,10,11,12).
What are the key properties of 5-heptan-2-yl-1H-1,2,4-triazole?
5-heptan-2-yl-1H-1,2,4-triazole has a molecular weight of 167.26 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 67870833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).