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

C14H18BrN3O — CID 107984336

IUPAC[5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
SMILESCc1cccc(-c2nnc(CO)n2C(C)(C)C)c1Br
InChIInChI=1S/C14H18BrN3O/c1-9-6-5-7-10(12(9)15)13-17-16-11(8-19)18(13)14(2,3)4/h5-7,19H,8H2,1-4H3
InChIKeyZBCABMDGBZWBCZ-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.26
Rot. Bonds2

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

[5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol (PubChem CID 107984336) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is [5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
PubChem CID107984336
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name[5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
SMILESCc1cccc(-c2nnc(CO)n2C(C)(C)C)c1Br
InChIInChI=1S/C14H18BrN3O/c1-9-6-5-7-10(12(9)15)13-17-16-11(8-19)18(13)14(2,3)4/h5-7,19H,8H2,1-4H3
InChIKeyZBCABMDGBZWBCZ-UHFFFAOYSA-N
XLogP3.26
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(2-bromo-3-fluorophenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 115396431
[5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 107984338
[4-tert-butyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396528
[4-tert-butyl-5-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396506
3-(2-bromo-3-methylphenyl)-4-tert-butyl-1H-1,2,4-triazole-5-thione
CID 114023915
3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole
CID 115399425
3-(bromomethyl)-5-(2-bromophenyl)-4-tert-butyl-1,2,4-triazole
CID 115399393
[4-tert-butyl-5-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396470
[4-tert-butyl-5-[(2,3-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 115396561
[4-tert-butyl-5-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396576
[5-(3-bromo-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397198
[4-tert-butyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944081

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol (CID 107984336) is [5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol is Cc1cccc(-c2nnc(CO)n2C(C)(C)C)c1Br.
What is the InChIKey of [5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is ZBCABMDGBZWBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-9-6-5-7-10(12(9)15)13-17-16-11(8-19)18(13)14(2,3)4/h5-7,19H,8H2,1-4H3.
What are the key properties of [5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol?
[5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 324.22 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 107984336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).