1-[5-(3-chlorophenyl)-1,2,4-triazol-1-yl]butan-2-ol

C12H14ClN3O — CID 131926470

IUPAC1-[5-(3-chlorophenyl)-1,2,4-triazol-1-yl]butan-2-ol
SMILESCCC(O)Cn1ncnc1-c1cccc(Cl)c1
InChIInChI=1S/C12H14ClN3O/c1-2-11(17)7-16-12(14-8-15-16)9-4-3-5-10(13)6-9/h3-6,8,11,17H,2,7H2,1H3
InChIKeyOXMFZDVIEYQCQS-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.37
Rot. Bonds4

About 1-[5-(3-chlorophenyl)-1,2,4-triazol-1-yl]butan-2-ol

1-[5-(3-chlorophenyl)-1,2,4-triazol-1-yl]butan-2-ol (PubChem CID 131926470) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 1-[5-(3-chlorophenyl)-1,2,4-triazol-1-yl]butan-2-ol.

Molecular Properties

Compound Name1-[5-(3-chlorophenyl)-1,2,4-triazol-1-yl]butan-2-ol
PubChem CID131926470
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name1-[5-(3-chlorophenyl)-1,2,4-triazol-1-yl]butan-2-ol
SMILESCCC(O)Cn1ncnc1-c1cccc(Cl)c1
InChIInChI=1S/C12H14ClN3O/c1-2-11(17)7-16-12(14-8-15-16)9-4-3-5-10(13)6-9/h3-6,8,11,17H,2,7H2,1H3
InChIKeyOXMFZDVIEYQCQS-UHFFFAOYSA-N
XLogP2.37
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-(3-chlorophenyl)-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

Related Compounds

4-[2-[(2R)-2-hydroxybutyl]-1,2,4-triazol-3-yl]benzonitrile
CID 97127838
3-[2-(3-chlorophenyl)imidazol-1-yl]propane-1,2-diol
CID 82560593
1-(3-chlorophenoxy)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-ol
CID 105109087
3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol
CID 82210298
1-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 78894775
2-[4-(3-chlorophenyl)-5-methyl-1H-imidazol-2-yl]butan-1-amine
CID 65233463
(2R)-1-[2-(3-chlorophenyl)benzimidazol-1-yl]-3-(dimethylamino)propan-2-ol
CID 40512617
(2S)-1-[2-(3-chlorophenyl)benzimidazol-1-yl]-3-(dimethylamino)propan-2-ol
CID 40512615
3-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395591
2-(3-chlorophenyl)-1-methylimidazole
CID 57277272
2-[(3-chlorophenyl)methyl]-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-ol
CID 66060581
2-[4-(3-chlorophenyl)pyrazol-1-yl]butanoic acid
CID 102547341

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chlorophenyl)-1,2,4-triazol-1-yl]butan-2-ol?
The IUPAC name of 1-[5-(3-chlorophenyl)-1,2,4-triazol-1-yl]butan-2-ol (CID 131926470) is 1-[5-(3-chlorophenyl)-1,2,4-triazol-1-yl]butan-2-ol.
What is the SMILES notation for 1-[5-(3-chlorophenyl)-1,2,4-triazol-1-yl]butan-2-ol?
The canonical SMILES for 1-[5-(3-chlorophenyl)-1,2,4-triazol-1-yl]butan-2-ol is CCC(O)Cn1ncnc1-c1cccc(Cl)c1.
What is the InChIKey of 1-[5-(3-chlorophenyl)-1,2,4-triazol-1-yl]butan-2-ol?
The InChIKey is OXMFZDVIEYQCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-2-11(17)7-16-12(14-8-15-16)9-4-3-5-10(13)6-9/h3-6,8,11,17H,2,7H2,1H3.
What are the key properties of 1-[5-(3-chlorophenyl)-1,2,4-triazol-1-yl]butan-2-ol?
1-[5-(3-chlorophenyl)-1,2,4-triazol-1-yl]butan-2-ol has a molecular weight of 251.72 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chlorophenyl)-1,2,4-triazol-1-yl]butan-2-ol is sourced from PubChem (CID 131926470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).