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

C12H9N5O2S — CID 64622923

IUPAC4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid
SMILESCn1cnnc1Sc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C12H9N5O2S/c1-17-6-13-16-12(17)20-10-7-4-2-3-5-8(7)14-15-9(10)11(18)19/h2-6H,1H3,(H,18,19)
InChIKeyFCQGAUIKAPWAGS-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.61
Rot. Bonds3

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

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid (PubChem CID 64622923) has the molecular formula C12H9N5O2S and a molecular weight of 287.30 g/mol. Its IUPAC name is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid
PubChem CID64622923
Molecular FormulaC12H9N5O2S
Molecular Weight287.30 g/mol
Exact Mass287.05
IUPAC Name4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid
SMILESCn1cnnc1Sc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C12H9N5O2S/c1-17-6-13-16-12(17)20-10-7-4-2-3-5-8(7)14-15-9(10)11(18)19/h2-6H,1H3,(H,18,19)
InChIKeyFCQGAUIKAPWAGS-UHFFFAOYSA-N
XLogP1.61
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid?
The IUPAC name of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid (CID 64622923) is 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid?
The canonical SMILES for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid is Cn1cnnc1Sc1c(C(=O)O)nnc2ccccc12.
What is the InChIKey of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid?
The InChIKey is FCQGAUIKAPWAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2S/c1-17-6-13-16-12(17)20-10-7-4-2-3-5-8(7)14-15-9(10)11(18)19/h2-6H,1H3,(H,18,19).
What are the key properties of 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid?
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid has a molecular weight of 287.30 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid is sourced from PubChem (CID 64622923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).