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

C14H18BrN3O — CID 115397198

IUPAC[5-(3-bromo-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
SMILESCc1c(Br)cccc1-c1nnc(CO)n1CC(C)C
InChIInChI=1S/C14H18BrN3O/c1-9(2)7-18-13(8-19)16-17-14(18)11-5-4-6-12(15)10(11)3/h4-6,9,19H,7-8H2,1-3H3
InChIKeyJHOWWRFXFAFKOL-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.16
Rot. Bonds4

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

[5-(3-bromo-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol (PubChem CID 115397198) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is [5-(3-bromo-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(3-bromo-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
PubChem CID115397198
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name[5-(3-bromo-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
SMILESCc1c(Br)cccc1-c1nnc(CO)n1CC(C)C
InChIInChI=1S/C14H18BrN3O/c1-9(2)7-18-13(8-19)16-17-14(18)11-5-4-6-12(15)10(11)3/h4-6,9,19H,7-8H2,1-3H3
InChIKeyJHOWWRFXFAFKOL-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-(2-bromo-5-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397245
[5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol
CID 113301581
[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
[4-(2-methylpropyl)-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115397117
3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole
CID 115399425
[4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115397153
3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398656
[5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 107984338
[5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 107984336
3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole
CID 113302390
3-(bromomethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole
CID 115400112

Frequently Asked Questions

What is the IUPAC name of [5-(3-bromo-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(3-bromo-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol (CID 115397198) is [5-(3-bromo-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(3-bromo-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(3-bromo-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol is Cc1c(Br)cccc1-c1nnc(CO)n1CC(C)C.
What is the InChIKey of [5-(3-bromo-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
The InChIKey is JHOWWRFXFAFKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-9(2)7-18-13(8-19)16-17-14(18)11-5-4-6-12(15)10(11)3/h4-6,9,19H,7-8H2,1-3H3.
What are the key properties of [5-(3-bromo-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol?
[5-(3-bromo-2-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-(3-bromo-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115397198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).