2-[(5-phenyl-4-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

C14H11N3O2S2 — CID 66349975

IUPAC2-[(5-phenyl-4-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccccc2)n1-c1ccsc1
InChIInChI=1S/C14H11N3O2S2/c18-12(19)9-21-14-16-15-13(10-4-2-1-3-5-10)17(14)11-6-7-20-8-11/h1-8H,9H2,(H,18,19)
InChIKeyWNGUXDHRESHZFP-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.17
Rot. Bonds5

About 2-[(5-phenyl-4-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

2-[(5-phenyl-4-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 66349975) has the molecular formula C14H11N3O2S2 and a molecular weight of 317.40 g/mol. Its IUPAC name is 2-[(5-phenyl-4-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-phenyl-4-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID66349975
Molecular FormulaC14H11N3O2S2
Molecular Weight317.40 g/mol
Exact Mass317.03
IUPAC Name2-[(5-phenyl-4-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(-c2ccccc2)n1-c1ccsc1
InChIInChI=1S/C14H11N3O2S2/c18-12(19)9-21-14-16-15-13(10-4-2-1-3-5-10)17(14)11-6-7-20-8-11/h1-8H,9H2,(H,18,19)
InChIKeyWNGUXDHRESHZFP-UHFFFAOYSA-N
XLogP3.17
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(3-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 91031956
2-[[4-phenyl-5-(1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391708
2-[[4-phenyl-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391725
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 124598443
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 39919821
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23745809
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 1332934
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 4783967
2-(4-fluoro-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 66351948
2-(5-methyl-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 66352164
1-(4-benzoylpiperazin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1038968

Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-4-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-phenyl-4-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 66349975) is 2-[(5-phenyl-4-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-phenyl-4-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-phenyl-4-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is O=C(O)CSc1nnc(-c2ccccc2)n1-c1ccsc1.
What is the InChIKey of 2-[(5-phenyl-4-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is WNGUXDHRESHZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S2/c18-12(19)9-21-14-16-15-13(10-4-2-1-3-5-10)17(14)11-6-7-20-8-11/h1-8H,9H2,(H,18,19).
What are the key properties of 2-[(5-phenyl-4-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(5-phenyl-4-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 317.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-4-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 66349975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).