4-(1H-1,2,4-triazol-5-ylsulfanyl)cinnoline-3-carboxylic acid

C11H7N5O2S — CID 64622512

IUPAC4-(1H-1,2,4-triazol-5-ylsulfanyl)cinnoline-3-carboxylic acid
SMILESO=C(O)c1nnc2ccccc2c1Sc1ncn[nH]1
InChIInChI=1S/C11H7N5O2S/c17-10(18)8-9(19-11-12-5-13-16-11)6-3-1-2-4-7(6)14-15-8/h1-5H,(H,17,18)(H,12,13,16)
InChIKeyDJHCTKUIALHKNZ-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.60
Rot. Bonds3

About 4-(1H-1,2,4-triazol-5-ylsulfanyl)cinnoline-3-carboxylic acid

4-(1H-1,2,4-triazol-5-ylsulfanyl)cinnoline-3-carboxylic acid (PubChem CID 64622512) has the molecular formula C11H7N5O2S and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-(1H-1,2,4-triazol-5-ylsulfanyl)cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(1H-1,2,4-triazol-5-ylsulfanyl)cinnoline-3-carboxylic acid
PubChem CID64622512
Molecular FormulaC11H7N5O2S
Molecular Weight273.28 g/mol
Exact Mass273.03
IUPAC Name4-(1H-1,2,4-triazol-5-ylsulfanyl)cinnoline-3-carboxylic acid
SMILESO=C(O)c1nnc2ccccc2c1Sc1ncn[nH]1
InChIInChI=1S/C11H7N5O2S/c17-10(18)8-9(19-11-12-5-13-16-11)6-3-1-2-4-7(6)14-15-8/h1-5H,(H,17,18)(H,12,13,16)
InChIKeyDJHCTKUIALHKNZ-UHFFFAOYSA-N
XLogP1.60
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(1H-1,2,4-triazol-5-ylsulfanyl)cinnoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfanyl)cinnoline-3-carboxylic acid?
The IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfanyl)cinnoline-3-carboxylic acid (CID 64622512) is 4-(1H-1,2,4-triazol-5-ylsulfanyl)cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-(1H-1,2,4-triazol-5-ylsulfanyl)cinnoline-3-carboxylic acid?
The canonical SMILES for 4-(1H-1,2,4-triazol-5-ylsulfanyl)cinnoline-3-carboxylic acid is O=C(O)c1nnc2ccccc2c1Sc1ncn[nH]1.
What is the InChIKey of 4-(1H-1,2,4-triazol-5-ylsulfanyl)cinnoline-3-carboxylic acid?
The InChIKey is DJHCTKUIALHKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O2S/c17-10(18)8-9(19-11-12-5-13-16-11)6-3-1-2-4-7(6)14-15-8/h1-5H,(H,17,18)(H,12,13,16).
What are the key properties of 4-(1H-1,2,4-triazol-5-ylsulfanyl)cinnoline-3-carboxylic acid?
4-(1H-1,2,4-triazol-5-ylsulfanyl)cinnoline-3-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-1,2,4-triazol-5-ylsulfanyl)cinnoline-3-carboxylic acid is sourced from PubChem (CID 64622512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).