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

C9H9N5O2S — CID 83184785

IUPAC4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carboxylic acid
SMILESCc1nc(Sc2nncn2C)ncc1C(=O)O
InChIInChI=1S/C9H9N5O2S/c1-5-6(7(15)16)3-10-8(12-5)17-9-13-11-4-14(9)2/h3-4H,1-2H3,(H,15,16)
InChIKeyZCFYCFULPFJGRH-UHFFFAOYSA-N
MW251.27 g/mol
LogP0.76
Rot. Bonds3

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

4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carboxylic acid (PubChem CID 83184785) has the molecular formula C9H9N5O2S and a molecular weight of 251.27 g/mol. Its IUPAC name is 4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carboxylic acid
PubChem CID83184785
Molecular FormulaC9H9N5O2S
Molecular Weight251.27 g/mol
Exact Mass251.05
IUPAC Name4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carboxylic acid
SMILESCc1nc(Sc2nncn2C)ncc1C(=O)O
InChIInChI=1S/C9H9N5O2S/c1-5-6(7(15)16)3-10-8(12-5)17-9-13-11-4-14(9)2/h3-4H,1-2H3,(H,15,16)
InChIKeyZCFYCFULPFJGRH-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 4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carboxylic acid (CID 83184785) is 4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carboxylic acid is Cc1nc(Sc2nncn2C)ncc1C(=O)O.
What is the InChIKey of 4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carboxylic acid?
The InChIKey is ZCFYCFULPFJGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2S/c1-5-6(7(15)16)3-10-8(12-5)17-9-13-11-4-14(9)2/h3-4H,1-2H3,(H,15,16).
What are the key properties of 4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carboxylic acid?
4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-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 4-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 83184785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).