4-chloro-1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol

C13H16ClN3O — CID 107046462

IUPAC4-chloro-1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol
SMILESCn1cc(CC(O)(CCCl)c2ccccc2)nn1
InChIInChI=1S/C13H16ClN3O/c1-17-10-12(15-16-17)9-13(18,7-8-14)11-5-3-2-4-6-11/h2-6,10,18H,7-9H2,1H3
InChIKeyFVJRAPJBSGJRKB-UHFFFAOYSA-N
MW265.74 g/mol
LogP1.87
Rot. Bonds5

About 4-chloro-1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol

4-chloro-1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol (PubChem CID 107046462) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-chloro-1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol.

Molecular Properties

Compound Name4-chloro-1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol
PubChem CID107046462
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name4-chloro-1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol
SMILESCn1cc(CC(O)(CCCl)c2ccccc2)nn1
InChIInChI=1S/C13H16ClN3O/c1-17-10-12(15-16-17)9-13(18,7-8-14)11-5-3-2-4-6-11/h2-6,10,18H,7-9H2,1H3
InChIKeyFVJRAPJBSGJRKB-UHFFFAOYSA-N
XLogP1.87
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol
CID 107045726
2-(3-bromophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol
CID 114079226
4-(2,2-dimethylpropyl)-1-methyltriazole
CID 58079661
2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid
CID 165462011
methyl 2-(aminomethyl)-3-(1-methyltriazol-4-yl)-2-phenylpropanoate
CID 107067060
4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole
CID 107057943
1-chloro-5-(2-methylpyrazol-3-yl)-3-phenylpentan-3-ol
CID 103006901
2-(2-methylphenyl)-2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol
CID 107058399
4-chloro-1-(5-ethylthiophen-2-yl)-2-phenylbutan-2-ol
CID 116696332
1-(1-methylpyrazol-4-yl)-2-phenylpentan-2-ol
CID 62127136
4-[2-hydroxy-1-(1-methyltriazol-4-yl)propan-2-yl]benzonitrile
CID 107046285
4-methoxy-2-methyl-1-(1-methyltriazol-4-yl)butan-2-ol
CID 107045742

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol?
The IUPAC name of 4-chloro-1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol (CID 107046462) is 4-chloro-1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol.
What is the SMILES notation for 4-chloro-1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol?
The canonical SMILES for 4-chloro-1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol is Cn1cc(CC(O)(CCCl)c2ccccc2)nn1.
What is the InChIKey of 4-chloro-1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol?
The InChIKey is FVJRAPJBSGJRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-17-10-12(15-16-17)9-13(18,7-8-14)11-5-3-2-4-6-11/h2-6,10,18H,7-9H2,1H3.
What are the key properties of 4-chloro-1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol?
4-chloro-1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol has a molecular weight of 265.74 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1-methyltriazol-4-yl)-2-phenylbutan-2-ol is sourced from PubChem (CID 107046462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).