4-(3-chlorocycloheptyl)-1-methyltriazole

C10H16ClN3 — CID 130603192

IUPAC4-(3-chlorocycloheptyl)-1-methyltriazole
SMILESCn1cc(C2CCCCC(Cl)C2)nn1
InChIInChI=1S/C10H16ClN3/c1-14-7-10(12-13-14)8-4-2-3-5-9(11)6-8/h7-9H,2-6H2,1H3
InChIKeyIQUYDNWJZSZAFA-UHFFFAOYSA-N
MW213.71 g/mol
LogP2.47
Rot. Bonds1

About 4-(3-chlorocycloheptyl)-1-methyltriazole

4-(3-chlorocycloheptyl)-1-methyltriazole (PubChem CID 130603192) has the molecular formula C10H16ClN3 and a molecular weight of 213.71 g/mol. Its IUPAC name is 4-(3-chlorocycloheptyl)-1-methyltriazole.

Molecular Properties

Compound Name4-(3-chlorocycloheptyl)-1-methyltriazole
PubChem CID130603192
Molecular FormulaC10H16ClN3
Molecular Weight213.71 g/mol
Exact Mass213.10
IUPAC Name4-(3-chlorocycloheptyl)-1-methyltriazole
SMILESCn1cc(C2CCCCC(Cl)C2)nn1
InChIInChI=1S/C10H16ClN3/c1-14-7-10(12-13-14)8-4-2-3-5-9(11)6-8/h7-9H,2-6H2,1H3
InChIKeyIQUYDNWJZSZAFA-UHFFFAOYSA-N
XLogP2.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-chlorocycloheptyl)-1-methyltriazole 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-methyl-4-[(3R)-oxan-3-yl]triazole
CID 164914057
4-(1-methyltriazol-4-yl)piperidine-2,6-dione
CID 130599132
4-bromo-5-(3-chlorocycloheptyl)-1-methylpyrazole
CID 114665249
4-chloro-5-(3-chlorocyclohexyl)-1-methylpyrazole
CID 114665220
1,4-dicyclohexyltriazole
CID 46204135
1-chloro-3-(3,5-dimethylphenyl)cycloheptane
CID 64508863
3-[2-(1-methyltriazol-4-yl)cyclopropyl]-3-oxopropanal
CID 129023893
2-(1-methyltriazol-4-yl)oxan-4-ol
CID 130599146
N-methyl-1-[2-(1-methyltriazol-4-yl)cyclopropyl]methanamine
CID 130599121
4-bromo-5-(3-chlorocycloheptyl)-1-propylpyrazole
CID 114665248
benzyl 2-(1-methyltriazol-4-yl)cyclopropane-1-carboxylate
CID 126754002
N-methyl-3-[(1-methyltriazol-4-yl)methyl]cycloheptan-1-amine
CID 107054887

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorocycloheptyl)-1-methyltriazole?
The IUPAC name of 4-(3-chlorocycloheptyl)-1-methyltriazole (CID 130603192) is 4-(3-chlorocycloheptyl)-1-methyltriazole.
What is the SMILES notation for 4-(3-chlorocycloheptyl)-1-methyltriazole?
The canonical SMILES for 4-(3-chlorocycloheptyl)-1-methyltriazole is Cn1cc(C2CCCCC(Cl)C2)nn1.
What is the InChIKey of 4-(3-chlorocycloheptyl)-1-methyltriazole?
The InChIKey is IQUYDNWJZSZAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3/c1-14-7-10(12-13-14)8-4-2-3-5-9(11)6-8/h7-9H,2-6H2,1H3.
What are the key properties of 4-(3-chlorocycloheptyl)-1-methyltriazole?
4-(3-chlorocycloheptyl)-1-methyltriazole has a molecular weight of 213.71 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorocycloheptyl)-1-methyltriazole is sourced from PubChem (CID 130603192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).