3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole

C13H10BrN3OS — CID 115369525

IUPAC3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESCOc1cc(Br)ccc1-c1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C13H10BrN3OS/c1-18-10-7-8(14)4-5-9(10)12-15-13(17-16-12)11-3-2-6-19-11/h2-7H,1H3,(H,15,16,17)
InChIKeyPYDXWRBHABJCOA-UHFFFAOYSA-N
MW336.21 g/mol
LogP3.97
Rot. Bonds3

About 3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole

3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 115369525) has the molecular formula C13H10BrN3OS and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID115369525
Molecular FormulaC13H10BrN3OS
Molecular Weight336.21 g/mol
Exact Mass334.97
IUPAC Name3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESCOc1cc(Br)ccc1-c1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C13H10BrN3OS/c1-18-10-7-8(14)4-5-9(10)12-15-13(17-16-12)11-3-2-6-19-11/h2-7H,1H3,(H,15,16,17)
InChIKeyPYDXWRBHABJCOA-UHFFFAOYSA-N
XLogP3.97
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole 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

3-(3-bromo-4-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 62732639
3-(2-fluoro-6-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 65432489
3-(2-methoxy-5-nitrophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 66488042
3-[3-(3-bromophenyl)phenyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 118577126
3-(3,4-dimethylphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 62732820
4-methyl-3-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 63654751
3-(2,5-dichlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 63548676
ethyl 3-(4-bromo-2-methoxyphenyl)-1H-1,2,4-triazole-5-carboxylate
CID 115370123
2-methyl-5-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)pyrazine
CID 62735073
3-(4-bromo-3-chlorophenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 81294878
4-iodo-2-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 63111672
3-ethyl-6-methyl-4-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)pyridazine
CID 104670903

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole (CID 115369525) is 3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole is COc1cc(Br)ccc1-c1n[nH]c(-c2cccs2)n1.
What is the InChIKey of 3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is PYDXWRBHABJCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3OS/c1-18-10-7-8(14)4-5-9(10)12-15-13(17-16-12)11-3-2-6-19-11/h2-7H,1H3,(H,15,16,17).
What are the key properties of 3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 336.21 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 115369525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).