5-heptyl-1H-1,2,4-triazol-3-amine

C9H18N4 — CID 566931

IUPAC5-heptyl-1H-1,2,4-triazol-3-amine
SMILESCCCCCCCc1nc(N)n[nH]1
InChIInChI=1S/C9H18N4/c1-2-3-4-5-6-7-8-11-9(10)13-12-8/h2-7H2,1H3,(H3,10,11,12,13)
InChIKeyYLMXGBDXGVPHRZ-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.90
Rot. Bonds6

About 5-heptyl-1H-1,2,4-triazol-3-amine

5-heptyl-1H-1,2,4-triazol-3-amine (PubChem CID 566931) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 5-heptyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-heptyl-1H-1,2,4-triazol-3-amine
PubChem CID566931
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name5-heptyl-1H-1,2,4-triazol-3-amine
SMILESCCCCCCCc1nc(N)n[nH]1
InChIInChI=1S/C9H18N4/c1-2-3-4-5-6-7-8-11-9(10)13-12-8/h2-7H2,1H3,(H3,10,11,12,13)
InChIKeyYLMXGBDXGVPHRZ-UHFFFAOYSA-N
XLogP1.90
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
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 5-heptyl-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-heptyl-1H-1,2,4-triazol-3-amine (CID 566931) is 5-heptyl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-heptyl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-heptyl-1H-1,2,4-triazol-3-amine is CCCCCCCc1nc(N)n[nH]1.
What is the InChIKey of 5-heptyl-1H-1,2,4-triazol-3-amine?
The InChIKey is YLMXGBDXGVPHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-2-3-4-5-6-7-8-11-9(10)13-12-8/h2-7H2,1H3,(H3,10,11,12,13).
What are the key properties of 5-heptyl-1H-1,2,4-triazol-3-amine?
5-heptyl-1H-1,2,4-triazol-3-amine has a molecular weight of 182.27 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 566931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).