[5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol

C12H13BrClN3O — CID 114026736

IUPAC[5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1c(CO)nnc1-c1cc(Cl)ccc1Br
InChIInChI=1S/C12H13BrClN3O/c1-7(2)17-11(6-18)15-16-12(17)9-5-8(14)3-4-10(9)13/h3-5,7,18H,6H2,1-2H3
InChIKeyNRHZJVSYNSMLCU-UHFFFAOYSA-N
MW330.61 g/mol
LogP3.43
Rot. Bonds3

About [5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol

[5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol (PubChem CID 114026736) has the molecular formula C12H13BrClN3O and a molecular weight of 330.61 g/mol. Its IUPAC name is [5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
PubChem CID114026736
Molecular FormulaC12H13BrClN3O
Molecular Weight330.61 g/mol
Exact Mass328.99
IUPAC Name[5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1c(CO)nnc1-c1cc(Cl)ccc1Br
InChIInChI=1S/C12H13BrClN3O/c1-7(2)17-11(6-18)15-16-12(17)9-5-8(14)3-4-10(9)13/h3-5,7,18H,6H2,1-2H3
InChIKeyNRHZJVSYNSMLCU-UHFFFAOYSA-N
XLogP3.43
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396082
[5-(5-fluoro-2-methylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396118
[5-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397245
[5-(5-chloro-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 82890463
[5-(5-chloro-2-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 82891450
[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397101
[5-(4-ethylphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396079
[5-(2-bromo-4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol
CID 107995809
[5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 82891451
[5-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396152
5-(2-bromo-5-chlorophenyl)-2,3-di(propan-2-yl)imidazol-4-amine
CID 66161306
[5-(3-bromo-4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 107995976

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol (CID 114026736) is [5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol is CC(C)n1c(CO)nnc1-c1cc(Cl)ccc1Br.
What is the InChIKey of [5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The InChIKey is NRHZJVSYNSMLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O/c1-7(2)17-11(6-18)15-16-12(17)9-5-8(14)3-4-10(9)13/h3-5,7,18H,6H2,1-2H3.
What are the key properties of [5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
[5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol has a molecular weight of 330.61 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 114026736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).