2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid

C10H7F3N4O2S — CID 79880065

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1nc(Sc2nc(C(F)(F)F)ccc2C(=O)O)n[nH]1
InChIInChI=1S/C10H7F3N4O2S/c1-4-14-9(17-16-4)20-7-5(8(18)19)2-3-6(15-7)10(11,12)13/h2-3H,1H3,(H,18,19)(H,14,16,17)
InChIKeyVAWJRKBBGWQQNP-UHFFFAOYSA-N
MW304.25 g/mol
LogP2.38
Rot. Bonds3

About 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 79880065) has the molecular formula C10H7F3N4O2S and a molecular weight of 304.25 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID79880065
Molecular FormulaC10H7F3N4O2S
Molecular Weight304.25 g/mol
Exact Mass304.02
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCc1nc(Sc2nc(C(F)(F)F)ccc2C(=O)O)n[nH]1
InChIInChI=1S/C10H7F3N4O2S/c1-4-14-9(17-16-4)20-7-5(8(18)19)2-3-6(15-7)10(11,12)13/h2-3H,1H3,(H,18,19)(H,14,16,17)
InChIKeyVAWJRKBBGWQQNP-UHFFFAOYSA-N
XLogP2.38
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 79880065) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid is Cc1nc(Sc2nc(C(F)(F)F)ccc2C(=O)O)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is VAWJRKBBGWQQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4O2S/c1-4-14-9(17-16-4)20-7-5(8(18)19)2-3-6(15-7)10(11,12)13/h2-3H,1H3,(H,18,19)(H,14,16,17).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 304.25 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 79880065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).