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

C13H10BrN3OS — CID 62732639

IUPAC3-(3-bromo-4-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESCOc1ccc(-c2n[nH]c(-c3cccs3)n2)cc1Br
InChIInChI=1S/C13H10BrN3OS/c1-18-10-5-4-8(7-9(10)14)12-15-13(17-16-12)11-3-2-6-19-11/h2-7H,1H3,(H,15,16,17)
InChIKeyKCTLROYKPLPOGJ-UHFFFAOYSA-N
MW336.21 g/mol
LogP3.97
Rot. Bonds3

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

3-(3-bromo-4-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 62732639) has the molecular formula C13H10BrN3OS and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID62732639
Molecular FormulaC13H10BrN3OS
Molecular Weight336.21 g/mol
Exact Mass334.97
IUPAC Name3-(3-bromo-4-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESCOc1ccc(-c2n[nH]c(-c3cccs3)n2)cc1Br
InChIInChI=1S/C13H10BrN3OS/c1-18-10-5-4-8(7-9(10)14)12-15-13(17-16-12)11-3-2-6-19-11/h2-7H,1H3,(H,15,16,17)
InChIKeyKCTLROYKPLPOGJ-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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole (CID 62732639) is 3-(3-bromo-4-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole is COc1ccc(-c2n[nH]c(-c3cccs3)n2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is KCTLROYKPLPOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3OS/c1-18-10-5-4-8(7-9(10)14)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-(3-bromo-4-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
3-(3-bromo-4-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-(3-bromo-4-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 62732639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).