2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid

C7H5N5O2S — CID 107555109

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2ncn[nH]2)n1
InChIInChI=1S/C7H5N5O2S/c13-5(14)4-1-2-8-6(11-4)15-7-9-3-10-12-7/h1-3H,(H,13,14)(H,9,10,12)
InChIKeyVYIMGYIHUZRINX-UHFFFAOYSA-N
MW223.22 g/mol
LogP0.44
Rot. Bonds3

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid

2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid (PubChem CID 107555109) has the molecular formula C7H5N5O2S and a molecular weight of 223.22 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid
PubChem CID107555109
Molecular FormulaC7H5N5O2S
Molecular Weight223.22 g/mol
Exact Mass223.02
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2ncn[nH]2)n1
InChIInChI=1S/C7H5N5O2S/c13-5(14)4-1-2-8-6(11-4)15-7-9-3-10-12-7/h1-3H,(H,13,14)(H,9,10,12)
InChIKeyVYIMGYIHUZRINX-UHFFFAOYSA-N
XLogP0.44
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic 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

5-amino-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxylic acid
CID 114409313
2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carbonitrile
CID 107551304
2-(3-methylphenyl)sulfanylpyrimidine-4-carboxylic acid
CID 107555200
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid
CID 107555240
2-(4-methoxyphenyl)sulfanylpyrimidine-4-carboxylic acid
CID 107555127
2-(4-nitrophenyl)sulfanylpyrimidine-4-carboxylic acid
CID 107555168
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid
CID 107555225
2-bromo-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 114888743
5-amino-6-(1H-1,2,4-triazol-5-ylsulfanyl)pyridine-2-carboxamide
CID 114409315
3-methyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 107112631
6-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrimidine-4-carboxylic acid
CID 107555192
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3-thiazole-5-carboxylic acid
CID 18708290

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid (CID 107555109) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(Sc2ncn[nH]2)n1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid?
The InChIKey is VYIMGYIHUZRINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5O2S/c13-5(14)4-1-2-8-6(11-4)15-7-9-3-10-12-7/h1-3H,(H,13,14)(H,9,10,12).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid?
2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid has a molecular weight of 223.22 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107555109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).