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

C10H11N5O2S — CID 83184611

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(Sc2nnc(C)n2C)ncc1C(=O)O
InChIInChI=1S/C10H11N5O2S/c1-5-7(8(16)17)4-11-9(12-5)18-10-14-13-6(2)15(10)3/h4H,1-3H3,(H,16,17)
InChIKeyKWSDGEIAUBFPPW-UHFFFAOYSA-N
MW265.30 g/mol
LogP1.07
Rot. Bonds3

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 83184611) has the molecular formula C10H11N5O2S and a molecular weight of 265.30 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid
PubChem CID83184611
Molecular FormulaC10H11N5O2S
Molecular Weight265.30 g/mol
Exact Mass265.06
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(Sc2nnc(C)n2C)ncc1C(=O)O
InChIInChI=1S/C10H11N5O2S/c1-5-7(8(16)17)4-11-9(12-5)18-10-14-13-6(2)15(10)3/h4H,1-3H3,(H,16,17)
InChIKeyKWSDGEIAUBFPPW-UHFFFAOYSA-N
XLogP1.07
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.07
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]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid (CID 83184611) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(Sc2nnc(C)n2C)ncc1C(=O)O.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is KWSDGEIAUBFPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S/c1-5-7(8(16)17)4-11-9(12-5)18-10-14-13-6(2)15(10)3/h4H,1-3H3,(H,16,17).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 265.30 g/mol, XLogP of 1.07, 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]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 83184611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).