1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole;hydrochloride

C9H17Cl2N3 — CID 50988186

IUPAC1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole;hydrochloride
SMILESCc1nc(C)n(CCCCCCl)n1.Cl
InChIInChI=1S/C9H16ClN3.ClH/c1-8-11-9(2)13(12-8)7-5-3-4-6-10;/h3-7H2,1-2H3;1H
InChIKeyRRDPVVAFVWPKQK-UHFFFAOYSA-N
MW238.16 g/mol
LogP2.73
Rot. Bonds5

About 1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole;hydrochloride

1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole;hydrochloride (PubChem CID 50988186) has the molecular formula C9H17Cl2N3 and a molecular weight of 238.16 g/mol. Its IUPAC name is 1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole;hydrochloride
PubChem CID50988186
Molecular FormulaC9H17Cl2N3
Molecular Weight238.16 g/mol
Exact Mass237.08
IUPAC Name1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole;hydrochloride
SMILESCc1nc(C)n(CCCCCCl)n1.Cl
InChIInChI=1S/C9H16ClN3.ClH/c1-8-11-9(2)13(12-8)7-5-3-4-6-10;/h3-7H2,1-2H3;1H
InChIKeyRRDPVVAFVWPKQK-UHFFFAOYSA-N
XLogP2.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole;hydrochloride?
The IUPAC name of 1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole;hydrochloride (CID 50988186) is 1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole;hydrochloride?
The canonical SMILES for 1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole;hydrochloride is Cc1nc(C)n(CCCCCCl)n1.Cl.
What is the InChIKey of 1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole;hydrochloride?
The InChIKey is RRDPVVAFVWPKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3.ClH/c1-8-11-9(2)13(12-8)7-5-3-4-6-10;/h3-7H2,1-2H3;1H.
What are the key properties of 1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole;hydrochloride?
1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole;hydrochloride has a molecular weight of 238.16 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 50988186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).