1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole

C11H12ClN3 — CID 21023614

IUPAC1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole
SMILESCC(C)c1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C11H12ClN3/c1-8(2)10-5-9(12)3-4-11(10)15-7-13-6-14-15/h3-8H,1-2H3
InChIKeyTUXKKEBZTYKFHK-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.04
Rot. Bonds2

About 1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole

1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole (PubChem CID 21023614) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole
PubChem CID21023614
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole
SMILESCC(C)c1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C11H12ClN3/c1-8(2)10-5-9(12)3-4-11(10)15-7-13-6-14-15/h3-8H,1-2H3
InChIKeyTUXKKEBZTYKFHK-UHFFFAOYSA-N
XLogP3.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-chloro-2-propan-2-ylphenyl)-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

2-(4-chloro-2-methyl-phenyl)-3-imino-1H-1,2,4-triazol-5-amine
CID 483125
tolyl-1H-1,2,4-triazole
CID 169042
1-(4-Chlorophenyl)-1,2,4-triazole
CID 54246757
2-chloro-6-(1H-1,2,4-triazol-1-yl)benzenecarbonitrile
CID 3328680
5-Chloro-2-(1H-tetrazol-1-yl)benzenemethanamine
CID 11321756
1-(4-Chloro-phenyl)-1H-[1,2,4]triazol-3-ylamine
CID 19021724
4-(4-Chloro-2-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 20322689
1-(4-Fluoro-2-methylphenyl)-1,2,4-triazole
CID 57219563
1-(3-Fluoro-4-propan-2-ylphenyl)-1,2,4-triazole
CID 58414576
1-[5-Fluoro-2-(2-methylpropyl)phenyl]-1,2,4-triazole
CID 59389601
1-(2-Tert-butyl-3-fluorophenyl)-1,2,4-triazole
CID 59570268
1-[4-chloro-3-fluoro-2-[(E)-3-methylbut-1-enyl]phenyl]tetrazole
CID 68079428

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole?
The IUPAC name of 1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole (CID 21023614) is 1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole is CC(C)c1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of 1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole?
The InChIKey is TUXKKEBZTYKFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-8(2)10-5-9(12)3-4-11(10)15-7-13-6-14-15/h3-8H,1-2H3.
What are the key properties of 1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole?
1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole has a molecular weight of 221.69 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-propan-2-ylphenyl)-1,2,4-triazole is sourced from PubChem (CID 21023614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).