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

C13H16BrN3O — CID 107984338

IUPAC[5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
SMILESCCCn1c(CO)nnc1-c1cccc(C)c1Br
InChIInChI=1S/C13H16BrN3O/c1-3-7-17-11(8-18)15-16-13(17)10-6-4-5-9(2)12(10)14/h4-6,18H,3,7-8H2,1-2H3
InChIKeyLUSWIUXNKQNKJI-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.92
Rot. Bonds4

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

[5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol (PubChem CID 107984338) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is [5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
PubChem CID107984338
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name[5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
SMILESCCCn1c(CO)nnc1-c1cccc(C)c1Br
InChIInChI=1S/C13H16BrN3O/c1-3-7-17-11(8-18)15-16-13(17)10-6-4-5-9(2)12(10)14/h4-6,18H,3,7-8H2,1-2H3
InChIKeyLUSWIUXNKQNKJI-UHFFFAOYSA-N
XLogP2.92
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(2-fluoro-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301728
[5-(2-bromo-3-methylphenyl)-4-tert-butyl-1,2,4-triazol-3-yl]methanol
CID 107984336
[5-(2,5-dimethylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301734
[5-(2-bromo-5-fluorophenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301718
[5-(5-chloro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 82891451
[5-(5-fluoro-2-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301703
3-(bromomethyl)-5-(2-methylphenyl)-4-propyl-1,2,4-triazole
CID 115399766
[5-(4-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396895
[5-[(2-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301706
[5-(2-fluoro-3-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 115397022
[5-(2-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 115396730
3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole
CID 115399740

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol (CID 107984338) is [5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol is CCCn1c(CO)nnc1-c1cccc(C)c1Br.
What is the InChIKey of [5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is LUSWIUXNKQNKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-3-7-17-11(8-18)15-16-13(17)10-6-4-5-9(2)12(10)14/h4-6,18H,3,7-8H2,1-2H3.
What are the key properties of [5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol?
[5-(2-bromo-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 310.19 g/mol, XLogP of 2.92, 4 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-propyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 107984338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).