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

C10H10N4O2S — CID 60726288

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
SMILESCc1nnc(Sc2cc(C(=O)O)ccn2)n1C
InChIInChI=1S/C10H10N4O2S/c1-6-12-13-10(14(6)2)17-8-5-7(9(15)16)3-4-11-8/h3-5H,1-2H3,(H,15,16)
InChIKeyPTRWOVGDWRFSCS-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.37
Rot. Bonds3

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid (PubChem CID 60726288) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
PubChem CID60726288
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
SMILESCc1nnc(Sc2cc(C(=O)O)ccn2)n1C
InChIInChI=1S/C10H10N4O2S/c1-6-12-13-10(14(6)2)17-8-5-7(9(15)16)3-4-11-8/h3-5H,1-2H3,(H,15,16)
InChIKeyPTRWOVGDWRFSCS-UHFFFAOYSA-N
XLogP1.37
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid (CID 60726288) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid is Cc1nnc(Sc2cc(C(=O)O)ccn2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid?
The InChIKey is PTRWOVGDWRFSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-6-12-13-10(14(6)2)17-8-5-7(9(15)16)3-4-11-8/h3-5H,1-2H3,(H,15,16).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid has a molecular weight of 250.28 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 60726288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).