3-chloro-4-(3,3-dimethylcyclopentyl)-1,2,4-triazole

C9H14ClN3 — CID 114551100

IUPAC3-chloro-4-(3,3-dimethylcyclopentyl)-1,2,4-triazole
SMILESCC1(C)CCC(n2cnnc2Cl)C1
InChIInChI=1S/C9H14ClN3/c1-9(2)4-3-7(5-9)13-6-11-12-8(13)10/h6-7H,3-5H2,1-2H3
InChIKeyUUPGCYWDMQWRMA-UHFFFAOYSA-N
MW199.68 g/mol
LogP2.68
Rot. Bonds1

About 3-chloro-4-(3,3-dimethylcyclopentyl)-1,2,4-triazole

3-chloro-4-(3,3-dimethylcyclopentyl)-1,2,4-triazole (PubChem CID 114551100) has the molecular formula C9H14ClN3 and a molecular weight of 199.68 g/mol. Its IUPAC name is 3-chloro-4-(3,3-dimethylcyclopentyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(3,3-dimethylcyclopentyl)-1,2,4-triazole
PubChem CID114551100
Molecular FormulaC9H14ClN3
Molecular Weight199.68 g/mol
Exact Mass199.09
IUPAC Name3-chloro-4-(3,3-dimethylcyclopentyl)-1,2,4-triazole
SMILESCC1(C)CCC(n2cnnc2Cl)C1
InChIInChI=1S/C9H14ClN3/c1-9(2)4-3-7(5-9)13-6-11-12-8(13)10/h6-7H,3-5H2,1-2H3
InChIKeyUUPGCYWDMQWRMA-UHFFFAOYSA-N
XLogP2.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.68
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-(3,3-dimethylcyclopentyl)-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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,3-dimethylcyclopentyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(3,3-dimethylcyclopentyl)-1,2,4-triazole (CID 114551100) is 3-chloro-4-(3,3-dimethylcyclopentyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(3,3-dimethylcyclopentyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(3,3-dimethylcyclopentyl)-1,2,4-triazole is CC1(C)CCC(n2cnnc2Cl)C1.
What is the InChIKey of 3-chloro-4-(3,3-dimethylcyclopentyl)-1,2,4-triazole?
The InChIKey is UUPGCYWDMQWRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3/c1-9(2)4-3-7(5-9)13-6-11-12-8(13)10/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-chloro-4-(3,3-dimethylcyclopentyl)-1,2,4-triazole?
3-chloro-4-(3,3-dimethylcyclopentyl)-1,2,4-triazole has a molecular weight of 199.68 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,3-dimethylcyclopentyl)-1,2,4-triazole is sourced from PubChem (CID 114551100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).