5-(3-chlorocyclohepten-1-yl)-1-ethyl-1,2,4-triazole

C11H16ClN3 — CID 130530054

IUPAC5-(3-chlorocyclohepten-1-yl)-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1C1=CC(Cl)CCCC1
InChIInChI=1S/C11H16ClN3/c1-2-15-11(13-8-14-15)9-5-3-4-6-10(12)7-9/h7-8,10H,2-6H2,1H3
InChIKeyLUMMTTPOYNCCKK-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.86
Rot. Bonds2

About 5-(3-chlorocyclohepten-1-yl)-1-ethyl-1,2,4-triazole

5-(3-chlorocyclohepten-1-yl)-1-ethyl-1,2,4-triazole (PubChem CID 130530054) has the molecular formula C11H16ClN3 and a molecular weight of 225.72 g/mol. Its IUPAC name is 5-(3-chlorocyclohepten-1-yl)-1-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-chlorocyclohepten-1-yl)-1-ethyl-1,2,4-triazole
PubChem CID130530054
Molecular FormulaC11H16ClN3
Molecular Weight225.72 g/mol
Exact Mass225.10
IUPAC Name5-(3-chlorocyclohepten-1-yl)-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1C1=CC(Cl)CCCC1
InChIInChI=1S/C11H16ClN3/c1-2-15-11(13-8-14-15)9-5-3-4-6-10(12)7-9/h7-8,10H,2-6H2,1H3
InChIKeyLUMMTTPOYNCCKK-UHFFFAOYSA-N
XLogP2.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(3-chlorocyclohepten-1-yl)-1-ethyl-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

6,7-Dimethyl-9-methylidene-8,9-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 21827471
5,7-dichloro-3-ethyl-6-(1-methyl-1,2,4-triazol-3-yl)-4H-azepine
CID 123854387
5-[(3-Chlorocyclohexen-1-yl)methyl]-1-methyl-1,2,4-triazole
CID 65613803
5-[(3-Chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-methyl-1,2,4-triazole
CID 65613804
5-[(3-Chlorocyclopenten-1-yl)methyl]-1-methyl-1,2,4-triazole
CID 65613805
5-[(3-Chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 65616411
5-[(3-Chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-ethyl-1,2,4-triazole
CID 65616412
5-[(3-Chloro-5,5-dimethylcyclohexen-1-yl)methyl]-1-propyl-1,2,4-triazole
CID 65616413
5-[(3-Chlorocyclopenten-1-yl)methyl]-1-propan-2-yl-1,2,4-triazole
CID 65616612
5-[(3-Chlorocyclopenten-1-yl)methyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 65616613
5-[(3-Chlorocyclopenten-1-yl)methyl]-1-ethyl-1,2,4-triazole
CID 65616614
5-[(3-Chlorocyclopenten-1-yl)methyl]-1-propyl-1,2,4-triazole
CID 65616615

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorocyclohepten-1-yl)-1-ethyl-1,2,4-triazole?
The IUPAC name of 5-(3-chlorocyclohepten-1-yl)-1-ethyl-1,2,4-triazole (CID 130530054) is 5-(3-chlorocyclohepten-1-yl)-1-ethyl-1,2,4-triazole.
What is the SMILES notation for 5-(3-chlorocyclohepten-1-yl)-1-ethyl-1,2,4-triazole?
The canonical SMILES for 5-(3-chlorocyclohepten-1-yl)-1-ethyl-1,2,4-triazole is CCn1ncnc1C1=CC(Cl)CCCC1.
What is the InChIKey of 5-(3-chlorocyclohepten-1-yl)-1-ethyl-1,2,4-triazole?
The InChIKey is LUMMTTPOYNCCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3/c1-2-15-11(13-8-14-15)9-5-3-4-6-10(12)7-9/h7-8,10H,2-6H2,1H3.
What are the key properties of 5-(3-chlorocyclohepten-1-yl)-1-ethyl-1,2,4-triazole?
5-(3-chlorocyclohepten-1-yl)-1-ethyl-1,2,4-triazole has a molecular weight of 225.72 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorocyclohepten-1-yl)-1-ethyl-1,2,4-triazole is sourced from PubChem (CID 130530054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).