2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid

C12H12N4O3S — CID 104569135

IUPAC2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H12N4O3S/c17-11(5-20-6-12(18)19)15-9-1-3-10(4-2-9)16-8-13-7-14-16/h1-4,7-8H,5-6H2,(H,15,17)(H,18,19)
InChIKeyBBTNYEREUYQCFL-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.02
Rot. Bonds6

About 2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid

2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid (PubChem CID 104569135) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid
PubChem CID104569135
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H12N4O3S/c17-11(5-20-6-12(18)19)15-9-1-3-10(4-2-9)16-8-13-7-14-16/h1-4,7-8H,5-6H2,(H,15,17)(H,18,19)
InChIKeyBBTNYEREUYQCFL-UHFFFAOYSA-N
XLogP1.02
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 47156538
5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid
CID 60934318
2-bromo-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 63680079
[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
CID 66927702
(E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid
CID 54867041
2-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]sulfanylacetic acid
CID 107587552
[4-(1,2,4-triazol-1-yl)anilino]-[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
CID 67777082
N-[3-oxo-1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]propyl]benzamide
CID 55561337
2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid
CID 4798116
(2S)-2-amino-N-[4-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 79024180
4-(4-ethylphenyl)-4-oxo-N-[4-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 37122275
6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide
CID 11551982

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid (CID 104569135) is 2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid is O=C(O)CSCC(=O)Nc1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid?
The InChIKey is BBTNYEREUYQCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c17-11(5-20-6-12(18)19)15-9-1-3-10(4-2-9)16-8-13-7-14-16/h1-4,7-8H,5-6H2,(H,15,17)(H,18,19).
What are the key properties of 2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid has a molecular weight of 292.32 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid is sourced from PubChem (CID 104569135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).