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

C13H14BrN3O — CID 113301581

IUPAC[5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol
SMILESCc1c(Br)cccc1-c1nnc(CO)n1C1CC1
InChIInChI=1S/C13H14BrN3O/c1-8-10(3-2-4-11(8)14)13-16-15-12(7-18)17(13)9-5-6-9/h2-4,9,18H,5-7H2,1H3
InChIKeyPOPURNHWHXMQPL-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.84
Rot. Bonds3

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

[5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol (PubChem CID 113301581) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is [5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol
PubChem CID113301581
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name[5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol
SMILESCc1c(Br)cccc1-c1nnc(CO)n1C1CC1
InChIInChI=1S/C13H14BrN3O/c1-8-10(3-2-4-11(8)14)13-16-15-12(7-18)17(13)9-5-6-9/h2-4,9,18H,5-7H2,1H3
InChIKeyPOPURNHWHXMQPL-UHFFFAOYSA-N
XLogP2.84
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol with MolForge

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Related Compounds

3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazole
CID 113302390
[5-(3-bromo-4-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol
CID 113301594
[5-(2-bromo-4-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol
CID 107995809
[5-(3-bromo-2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397198
[4-cyclopropyl-5-(3-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396283
3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113300187
[4-cyclopropyl-5-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396248
3-(chloromethyl)-4-cyclopropyl-5-(2-fluoro-3-methylphenyl)-1,2,4-triazole
CID 113301958
[4-cyclopropyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-3-yl]methanol
CID 102885831
[4-cyclopropyl-5-(2-methyl-6-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396303
3-(bromomethyl)-4-cyclopropyl-5-(3-methylphenyl)-1,2,4-triazole
CID 115399263
3-(bromomethyl)-5-(3-bromo-2-methylphenyl)-4-tert-butyl-1,2,4-triazole
CID 115399425

Frequently Asked Questions

What is the IUPAC name of [5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol (CID 113301581) is [5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol is Cc1c(Br)cccc1-c1nnc(CO)n1C1CC1.
What is the InChIKey of [5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is POPURNHWHXMQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-8-10(3-2-4-11(8)14)13-16-15-12(7-18)17(13)9-5-6-9/h2-4,9,18H,5-7H2,1H3.
What are the key properties of [5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol?
[5-(3-bromo-2-methylphenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 308.18 g/mol, XLogP of 2.84, 3 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-cyclopropyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 113301581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).