[1-(3-chloro-4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol

C12H13ClFN3O — CID 82195368

IUPAC[1-(3-chloro-4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol
SMILESCC(C)c1c(CO)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFN3O/c1-7(2)12-11(6-18)15-16-17(12)8-3-4-10(14)9(13)5-8/h3-5,7,18H,6H2,1-2H3
InChIKeyLIGNOEJRXLZEOW-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.68
Rot. Bonds3

About [1-(3-chloro-4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol

[1-(3-chloro-4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol (PubChem CID 82195368) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is [1-(3-chloro-4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol.

Molecular Properties

Compound Name[1-(3-chloro-4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol
PubChem CID82195368
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name[1-(3-chloro-4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol
SMILESCC(C)c1c(CO)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFN3O/c1-7(2)12-11(6-18)15-16-17(12)8-3-4-10(14)9(13)5-8/h3-5,7,18H,6H2,1-2H3
InChIKeyLIGNOEJRXLZEOW-UHFFFAOYSA-N
XLogP2.68
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-chloro-4-fluorophenyl)-5-pentan-3-yltriazol-4-yl]methanol
CID 82195374
[1-(2,3-dihydro-1H-inden-5-yl)-5-propan-2-yltriazol-4-yl]methanol
CID 94068903
[1-(3-bromophenyl)-5-propan-2-yltriazol-4-yl]methanol
CID 82196981
3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid
CID 82197303
1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3699576
[1-(3-chloro-4-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]methanamine
CID 82195423
1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671319
5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid
CID 82197856
[1-(4-chloro-2-methoxy-5-methylphenyl)-5-propan-2-yltriazol-4-yl]methanol
CID 82197569
1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid
CID 3728413
methyl 5-amino-1-(3-chloro-4-fluorophenyl)triazole-4-carboxylate
CID 82195428
N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride
CID 119996110

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol?
The IUPAC name of [1-(3-chloro-4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol (CID 82195368) is [1-(3-chloro-4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol.
What is the SMILES notation for [1-(3-chloro-4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol?
The canonical SMILES for [1-(3-chloro-4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol is CC(C)c1c(CO)nnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of [1-(3-chloro-4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol?
The InChIKey is LIGNOEJRXLZEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-7(2)12-11(6-18)15-16-17(12)8-3-4-10(14)9(13)5-8/h3-5,7,18H,6H2,1-2H3.
What are the key properties of [1-(3-chloro-4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol?
[1-(3-chloro-4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol has a molecular weight of 269.71 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol is sourced from PubChem (CID 82195368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).