4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C12H14ClN3O — CID 139595492

IUPAC4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESOC(CCc1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C12H14ClN3O/c13-11-4-1-10(2-5-11)3-6-12(17)7-16-9-14-8-15-16/h1-2,4-5,8-9,12,17H,3,6-7H2
InChIKeyIVSJGQBRDCCMIM-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.93
Rot. Bonds5

About 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 139595492) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID139595492
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESOC(CCc1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C12H14ClN3O/c13-11-4-1-10(2-5-11)3-6-12(17)7-16-9-14-8-15-16/h1-2,4-5,8-9,12,17H,3,6-7H2
InChIKeyIVSJGQBRDCCMIM-UHFFFAOYSA-N
XLogP1.93
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol 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 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 139595492) is 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is OC(CCc1ccc(Cl)cc1)Cn1cncn1.
What is the InChIKey of 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is IVSJGQBRDCCMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c13-11-4-1-10(2-5-11)3-6-12(17)7-16-9-14-8-15-16/h1-2,4-5,8-9,12,17H,3,6-7H2.
What are the key properties of 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 251.72 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 139595492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).