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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Related Compounds

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CID 61340071
CID 61340071
CID 63377161
CID 63377161
CID 63539557
CID 63539557
CID 64324974
CID 64324974
CID 64622304
CID 64622304
CID 64622305
CID 64622305
CID 64622309
CID 64622309
CID 64622512
CID 64622512
CID 64622515
CID 64622515
CID 64622721
CID 64622721

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).