3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol

C12H14BrN3O2 — CID 94946313

IUPAC3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol
SMILESOCCCn1nnc(CO)c1-c1ccccc1Br
InChIInChI=1S/C12H14BrN3O2/c13-10-5-2-1-4-9(10)12-11(8-18)14-15-16(12)6-3-7-17/h1-2,4-5,17-18H,3,6-8H2
InChIKeyVNKJLUAMRQWDAA-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.58
Rot. Bonds5

About 3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol

3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol (PubChem CID 94946313) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol
PubChem CID94946313
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol
SMILESOCCCn1nnc(CO)c1-c1ccccc1Br
InChIInChI=1S/C12H14BrN3O2/c13-10-5-2-1-4-9(10)12-11(8-18)14-15-16(12)6-3-7-17/h1-2,4-5,17-18H,3,6-8H2
InChIKeyVNKJLUAMRQWDAA-UHFFFAOYSA-N
XLogP1.58
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(2-bromophenyl)-1-butyltriazol-4-yl]methanol
CID 94943947
3-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol
CID 94946315
[5-(2-chlorophenyl)-1-pentyltriazol-4-yl]methanol
CID 82205745
[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol
CID 82208051
5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid
CID 94943882
[1-ethyl-5-(2-methoxyphenyl)triazol-4-yl]methanol
CID 82207271
2-[4-(aminomethyl)-5-(2-methoxyphenyl)triazol-1-yl]ethanol
CID 82210106
3-[4-(hydroxymethyl)-5-[(2-methoxyphenoxy)methyl]triazol-1-yl]propan-1-ol
CID 82211554
3-[4-(aminomethyl)-5-(2,3,4-trifluorophenyl)triazol-1-yl]propan-1-ol
CID 82211666
3-[4-(hydroxymethyl)-5-(2-methoxyphenyl)triazol-1-yl]propane-1,2-diol
CID 82210264
2-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile
CID 82206438
[5-(4-methylphenyl)-1-pentyltriazol-4-yl]methanol
CID 82205678

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol (CID 94946313) is 3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol is OCCCn1nnc(CO)c1-c1ccccc1Br.
What is the InChIKey of 3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol?
The InChIKey is VNKJLUAMRQWDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c13-10-5-2-1-4-9(10)12-11(8-18)14-15-16(12)6-3-7-17/h1-2,4-5,17-18H,3,6-8H2.
What are the key properties of 3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol?
3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol has a molecular weight of 312.17 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]propan-1-ol is sourced from PubChem (CID 94946313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).