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

C12H9N5O3S — CID 64622721

IUPAC4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid
SMILESCn1c(Sc2c(C(=O)O)nnc3ccccc23)n[nH]c1=O
InChIInChI=1S/C12H9N5O3S/c1-17-11(20)15-16-12(17)21-9-6-4-2-3-5-7(6)13-14-8(9)10(18)19/h2-5H,1H3,(H,15,20)(H,18,19)
InChIKeyWJQCETKIRFEZCM-UHFFFAOYSA-N
MW303.30 g/mol
LogP0.90
Rot. Bonds3

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

4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid (PubChem CID 64622721) has the molecular formula C12H9N5O3S and a molecular weight of 303.30 g/mol. Its IUPAC name is 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid
PubChem CID64622721
Molecular FormulaC12H9N5O3S
Molecular Weight303.30 g/mol
Exact Mass303.04
IUPAC Name4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid
SMILESCn1c(Sc2c(C(=O)O)nnc3ccccc23)n[nH]c1=O
InChIInChI=1S/C12H9N5O3S/c1-17-11(20)15-16-12(17)21-9-6-4-2-3-5-7(6)13-14-8(9)10(18)19/h2-5H,1H3,(H,15,20)(H,18,19)
InChIKeyWJQCETKIRFEZCM-UHFFFAOYSA-N
XLogP0.90
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid?
The IUPAC name of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid (CID 64622721) is 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid?
The canonical SMILES for 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid is Cn1c(Sc2c(C(=O)O)nnc3ccccc23)n[nH]c1=O.
What is the InChIKey of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid?
The InChIKey is WJQCETKIRFEZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3S/c1-17-11(20)15-16-12(17)21-9-6-4-2-3-5-7(6)13-14-8(9)10(18)19/h2-5H,1H3,(H,15,20)(H,18,19).
What are the key properties of 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid?
4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid has a molecular weight of 303.30 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid is sourced from PubChem (CID 64622721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).