3-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)propanoic acid

C14H12N4O3S — CID 95916403

IUPAC3-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)propanoic acid
SMILESO=C(O)CCn1nc2cc(Sc3ccccc3)ncn2c1=O
InChIInChI=1S/C14H12N4O3S/c19-13(20)6-7-18-14(21)17-9-15-12(8-11(17)16-18)22-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20)
InChIKeyLFXCFLATSSAYTP-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.52
Rot. Bonds5

About 3-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)propanoic acid

3-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)propanoic acid (PubChem CID 95916403) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)propanoic acid
PubChem CID95916403
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name3-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)propanoic acid
SMILESO=C(O)CCn1nc2cc(Sc3ccccc3)ncn2c1=O
InChIInChI=1S/C14H12N4O3S/c19-13(20)6-7-18-14(21)17-9-15-12(8-11(17)16-18)22-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20)
InChIKeyLFXCFLATSSAYTP-UHFFFAOYSA-N
XLogP1.52
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)propanoic acid 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

2-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 95920628
2-(3-oxobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62017704
2-[ethyl-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoyl]amino]acetic acid
CID 119206118
2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]propanoic acid
CID 43245331
3-(6-oxo-3-phenylpyridazin-1-yl)propanoic acid
CID 4086163
7-(4-hydroxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66284101
2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62017705
3-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)sulfanyl]propanoic acid
CID 66282880
2-[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoylamino]oxan-4-yl]acetic acid
CID 119215156
2-[[(3R)-morpholin-3-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 175850931
3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid
CID 56770644
methyl 4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
CID 43378341

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)propanoic acid?
The IUPAC name of 3-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)propanoic acid (CID 95916403) is 3-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)propanoic acid.
What is the SMILES notation for 3-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)propanoic acid?
The canonical SMILES for 3-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)propanoic acid is O=C(O)CCn1nc2cc(Sc3ccccc3)ncn2c1=O.
What is the InChIKey of 3-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)propanoic acid?
The InChIKey is LFXCFLATSSAYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c19-13(20)6-7-18-14(21)17-9-15-12(8-11(17)16-18)22-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20).
What are the key properties of 3-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)propanoic acid?
3-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)propanoic acid has a molecular weight of 316.34 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)propanoic acid is sourced from PubChem (CID 95916403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).