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

C9H16ClN3 — CID 50988187

IUPAC1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole
SMILESCc1nc(C)n(CCCCCCl)n1
InChIInChI=1S/C9H16ClN3/c1-8-11-9(2)13(12-8)7-5-3-4-6-10/h3-7H2,1-2H3
InChIKeyJDHGLIZZDVXYQQ-UHFFFAOYSA-N
MW201.70 g/mol
LogP2.30
Rot. Bonds5

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

1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole (PubChem CID 50988187) has the molecular formula C9H16ClN3 and a molecular weight of 201.70 g/mol. Its IUPAC name is 1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole
PubChem CID50988187
Molecular FormulaC9H16ClN3
Molecular Weight201.70 g/mol
Exact Mass201.10
IUPAC Name1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole
SMILESCc1nc(C)n(CCCCCCl)n1
InChIInChI=1S/C9H16ClN3/c1-8-11-9(2)13(12-8)7-5-3-4-6-10/h3-7H2,1-2H3
InChIKeyJDHGLIZZDVXYQQ-UHFFFAOYSA-N
XLogP2.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 52.30
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'}

Analyze 1-(5-chloropentyl)-3,5-dimethyl-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

Related Compounds

1-(5-chloropentyl)-3,5-dimethyl-1H-1,2,4-triazole hydrochloride
CID 50988186
1-Butyl-5-(chloromethyl)-3-methyl-1,2,4-triazole
CID 15917215
5-(Chloromethyl)-1-ethyl-3-methyl-1H-1,2,4-triazole
CID 15917220
5-(1-Chloroethyl)-1,3-dimethyl-1,2,4-triazole
CID 15917223
1-Decyl-3,5-dimethyl-1,2,4-triazole
CID 19047643
1-Butyl-3,5-dimethyl-1,2,4-triazole
CID 20305069
1,5-Dihexyl-3-methyl-1,2,4-triazole
CID 53953621
3,5-Dimethyl-1-octyl-1,2,4-triazole
CID 54008961
3,5-Dibutyl-1-methyl-1,2,4-triazole
CID 54446376
3-(Chloromethyl)-1-ethyl-5-methyl-1H-1,2,4-triazole
CID 55298286
1-Methyl-3,5-dipentyl-1,2,4-triazole
CID 67869376
5-Butyl-1,3-dimethyl-1,2,4-triazole
CID 70277092

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole?
The IUPAC name of 1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole (CID 50988187) is 1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole is Cc1nc(C)n(CCCCCCl)n1.
What is the InChIKey of 1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole?
The InChIKey is JDHGLIZZDVXYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3/c1-8-11-9(2)13(12-8)7-5-3-4-6-10/h3-7H2,1-2H3.
What are the key properties of 1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole?
1-(5-chloropentyl)-3,5-dimethyl-1,2,4-triazole has a molecular weight of 201.70 g/mol, XLogP of 2.30, 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 is sourced from PubChem (CID 50988187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).