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

C9H19ClN4 — CID 11970966

IUPAC5-heptyl-1H-1,2,4-triazol-3-amine;hydrochloride
SMILESCCCCCCCc1nc(N)n[nH]1.Cl
InChIInChI=1S/C9H18N4.ClH/c1-2-3-4-5-6-7-8-11-9(10)13-12-8;/h2-7H2,1H3,(H3,10,11,12,13);1H
InChIKeyPFSHUJFQNYUNLS-UHFFFAOYSA-N
MW218.73 g/mol
LogP2.32
Rot. Bonds6

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

5-heptyl-1H-1,2,4-triazol-3-amine;hydrochloride (PubChem CID 11970966) has the molecular formula C9H19ClN4 and a molecular weight of 218.73 g/mol. Its IUPAC name is 5-heptyl-1H-1,2,4-triazol-3-amine;hydrochloride.

Molecular Properties

Compound Name5-heptyl-1H-1,2,4-triazol-3-amine;hydrochloride
PubChem CID11970966
Molecular FormulaC9H19ClN4
Molecular Weight218.73 g/mol
Exact Mass218.13
IUPAC Name5-heptyl-1H-1,2,4-triazol-3-amine;hydrochloride
SMILESCCCCCCCc1nc(N)n[nH]1.Cl
InChIInChI=1S/C9H18N4.ClH/c1-2-3-4-5-6-7-8-11-9(10)13-12-8;/h2-7H2,1H3,(H3,10,11,12,13);1H
InChIKeyPFSHUJFQNYUNLS-UHFFFAOYSA-N
XLogP2.32
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.73
LogP ≤ 52.32
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;hydrochloride?
The IUPAC name of 5-heptyl-1H-1,2,4-triazol-3-amine;hydrochloride (CID 11970966) is 5-heptyl-1H-1,2,4-triazol-3-amine;hydrochloride.
What is the SMILES notation for 5-heptyl-1H-1,2,4-triazol-3-amine;hydrochloride?
The canonical SMILES for 5-heptyl-1H-1,2,4-triazol-3-amine;hydrochloride is CCCCCCCc1nc(N)n[nH]1.Cl.
What is the InChIKey of 5-heptyl-1H-1,2,4-triazol-3-amine;hydrochloride?
The InChIKey is PFSHUJFQNYUNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4.ClH/c1-2-3-4-5-6-7-8-11-9(10)13-12-8;/h2-7H2,1H3,(H3,10,11,12,13);1H.
What are the key properties of 5-heptyl-1H-1,2,4-triazol-3-amine;hydrochloride?
5-heptyl-1H-1,2,4-triazol-3-amine;hydrochloride has a molecular weight of 218.73 g/mol, XLogP of 2.32, 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;hydrochloride is sourced from PubChem (CID 11970966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).