2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid

C17H12N4O3S2 — CID 1198537

IUPAC2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CSc2nnc(-c3cccs3)n2-c2ccccc2)n1
InChIInChI=1S/C17H12N4O3S2/c22-16(23)12-9-24-14(18-12)10-26-17-20-19-15(13-7-4-8-25-13)21(17)11-5-2-1-3-6-11/h1-9H,10H2,(H,22,23)
InChIKeyPCWHWCQOVAXOBL-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.97
Rot. Bonds6

About 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid

2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 1198537) has the molecular formula C17H12N4O3S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid
PubChem CID1198537
Molecular FormulaC17H12N4O3S2
Molecular Weight384.44 g/mol
Exact Mass384.04
IUPAC Name2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CSc2nnc(-c3cccs3)n2-c2ccccc2)n1
InChIInChI=1S/C17H12N4O3S2/c22-16(23)12-9-24-14(18-12)10-26-17-20-19-15(13-7-4-8-25-13)21(17)11-5-2-1-3-6-11/h1-9H,10H2,(H,22,23)
InChIKeyPCWHWCQOVAXOBL-UHFFFAOYSA-N
XLogP3.97
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid with MolForge

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Related Compounds

[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 1199250
N-(2-fluorophenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxamide
CID 1199277
(4-benzylpiperidin-1-yl)-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 1199261
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 856918
methyl 3-oxo-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 2348696
propan-2-yl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7846554
3-[(4-methylphenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 7207023
1-(4-methoxyphenyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1336425
4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7846546
3-(2-methylsulfonylethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 78767514
5-phenyl-3-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 78827208
2-(4-chlorophenyl)-5-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2107095

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid (CID 1198537) is 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(CSc2nnc(-c3cccs3)n2-c2ccccc2)n1.
What is the InChIKey of 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is PCWHWCQOVAXOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3S2/c22-16(23)12-9-24-14(18-12)10-26-17-20-19-15(13-7-4-8-25-13)21(17)11-5-2-1-3-6-11/h1-9H,10H2,(H,22,23).
What are the key properties of 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid?
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 384.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 1198537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).