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

C11H10N4O3S — CID 62882110

IUPAC2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2n[nH]c(=O)n2C2CC2)c1
InChIInChI=1S/C11H10N4O3S/c16-9(17)6-3-4-12-8(5-6)19-11-14-13-10(18)15(11)7-1-2-7/h3-5,7H,1-2H2,(H,13,18)(H,16,17)
InChIKeyDOJQAQIZCMPOHW-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.15
Rot. Bonds4

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

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid (PubChem CID 62882110) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
PubChem CID62882110
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2n[nH]c(=O)n2C2CC2)c1
InChIInChI=1S/C11H10N4O3S/c16-9(17)6-3-4-12-8(5-6)19-11-14-13-10(18)15(11)7-1-2-7/h3-5,7H,1-2H2,(H,13,18)(H,16,17)
InChIKeyDOJQAQIZCMPOHW-UHFFFAOYSA-N
XLogP1.15
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyrimidine-4-carboxylic acid
CID 107555225
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 62882824
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid
CID 83184183
4-cyclopropyl-3-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 113388745
3-(6-chloro-2-methylsulfanylpyrimidin-4-yl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 80545725
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carbonitrile
CID 80515832
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid
CID 60726288
3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882476
4-cyclopropyl-3-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 9347226
4-cyclopropyl-3-[(1R,2R)-2-hydroxycyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 102735736
3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882119
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2417313

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid (CID 62882110) is 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(Sc2n[nH]c(=O)n2C2CC2)c1.
What is the InChIKey of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid?
The InChIKey is DOJQAQIZCMPOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c16-9(17)6-3-4-12-8(5-6)19-11-14-13-10(18)15(11)7-1-2-7/h3-5,7H,1-2H2,(H,13,18)(H,16,17).
What are the key properties of 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid?
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid has a molecular weight of 278.29 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 62882110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).