[5-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol

C14H18BrN3O — CID 115397245

IUPAC[5-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
SMILESCc1ccc(Br)c(-c2nnc(CO)n2CC(C)C)c1
InChIInChI=1S/C14H18BrN3O/c1-9(2)7-18-13(8-19)16-17-14(18)11-6-10(3)4-5-12(11)15/h4-6,9,19H,7-8H2,1-3H3
InChIKeyHEVOSULTSMFQCH-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.16
Rot. Bonds4

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

[5-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115397245) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is [5-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115397245
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name[5-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
SMILESCc1ccc(Br)c(-c2nnc(CO)n2CC(C)C)c1
InChIInChI=1S/C14H18BrN3O/c1-9(2)7-18-13(8-19)16-17-14(18)11-6-10(3)4-5-12(11)15/h4-6,9,19H,7-8H2,1-3H3
InChIKeyHEVOSULTSMFQCH-UHFFFAOYSA-N
XLogP3.16
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(3-bromo-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397198
[5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397101
[5-(5-chloro-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 82890463
[5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301718
[4-(2-methylpropyl)-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115397117
[5-(2,5-dimethylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301734
[5-(2-bromo-5-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 114026736
[5-(2-fluoro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 112594195
[6-methyl-1-(2-methylpropyl)benzimidazol-2-yl]methanol
CID 165416489
[5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592875
[4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115397153
3-(4-bromo-2-fluorophenyl)-5-(chloromethyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302206

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol (CID 115397245) is [5-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol is Cc1ccc(Br)c(-c2nnc(CO)n2CC(C)C)c1.
What is the InChIKey of [5-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is HEVOSULTSMFQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-9(2)7-18-13(8-19)16-17-14(18)11-6-10(3)4-5-12(11)15/h4-6,9,19H,7-8H2,1-3H3.
What are the key properties of [5-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
[5-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol has a molecular weight of 324.22 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115397245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).