5-heptan-3-yl-1H-1,2,4-triazol-3-amine

C9H18N4 — CID 4267528

IUPAC5-heptan-3-yl-1H-1,2,4-triazol-3-amine
SMILESCCCCC(CC)c1nc(N)n[nH]1
InChIInChI=1S/C9H18N4/c1-3-5-6-7(4-2)8-11-9(10)13-12-8/h7H,3-6H2,1-2H3,(H3,10,11,12,13)
InChIKeyFROYMUGXDGAIOC-UHFFFAOYSA-N
MW182.27 g/mol
LogP2.07
Rot. Bonds5

About 5-heptan-3-yl-1H-1,2,4-triazol-3-amine

5-heptan-3-yl-1H-1,2,4-triazol-3-amine (PubChem CID 4267528) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 5-heptan-3-yl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-heptan-3-yl-1H-1,2,4-triazol-3-amine
PubChem CID4267528
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name5-heptan-3-yl-1H-1,2,4-triazol-3-amine
SMILESCCCCC(CC)c1nc(N)n[nH]1
InChIInChI=1S/C9H18N4/c1-3-5-6-7(4-2)8-11-9(10)13-12-8/h7H,3-6H2,1-2H3,(H3,10,11,12,13)
InChIKeyFROYMUGXDGAIOC-UHFFFAOYSA-N
XLogP2.07
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-heptan-3-yl-1H-1,2,4-triazol-3-amine 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-3-yl-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-heptan-3-yl-1H-1,2,4-triazol-3-amine (CID 4267528) is 5-heptan-3-yl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-heptan-3-yl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-heptan-3-yl-1H-1,2,4-triazol-3-amine is CCCCC(CC)c1nc(N)n[nH]1.
What is the InChIKey of 5-heptan-3-yl-1H-1,2,4-triazol-3-amine?
The InChIKey is FROYMUGXDGAIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-3-5-6-7(4-2)8-11-9(10)13-12-8/h7H,3-6H2,1-2H3,(H3,10,11,12,13).
What are the key properties of 5-heptan-3-yl-1H-1,2,4-triazol-3-amine?
5-heptan-3-yl-1H-1,2,4-triazol-3-amine has a molecular weight of 182.27 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptan-3-yl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 4267528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).