2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid

C9H9N5O2S — CID 107555240

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid
SMILESCc1nnc(Sc2nccc(C(=O)O)n2)n1C
InChIInChI=1S/C9H9N5O2S/c1-5-12-13-9(14(5)2)17-8-10-4-3-6(11-8)7(15)16/h3-4H,1-2H3,(H,15,16)
InChIKeyAIWLBYZOPYTUHO-UHFFFAOYSA-N
MW251.27 g/mol
LogP0.76
Rot. Bonds3

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid (PubChem CID 107555240) has the molecular formula C9H9N5O2S and a molecular weight of 251.27 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid
PubChem CID107555240
Molecular FormulaC9H9N5O2S
Molecular Weight251.27 g/mol
Exact Mass251.05
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid
SMILESCc1nnc(Sc2nccc(C(=O)O)n2)n1C
InChIInChI=1S/C9H9N5O2S/c1-5-12-13-9(14(5)2)17-8-10-4-3-6(11-8)7(15)16/h3-4H,1-2H3,(H,15,16)
InChIKeyAIWLBYZOPYTUHO-UHFFFAOYSA-N
XLogP0.76
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid (CID 107555240) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid is Cc1nnc(Sc2nccc(C(=O)O)n2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid?
The InChIKey is AIWLBYZOPYTUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2S/c1-5-12-13-9(14(5)2)17-8-10-4-3-6(11-8)7(15)16/h3-4H,1-2H3,(H,15,16).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid has a molecular weight of 251.27 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107555240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).