4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-2-carboxylic acid

C14H12N4O2S — CID 63539557

IUPAC4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-2-carboxylic acid
SMILESCc1nnc(Sc2cc(C(=O)O)nc3ccccc23)n1C
InChIInChI=1S/C14H12N4O2S/c1-8-16-17-14(18(8)2)21-12-7-11(13(19)20)15-10-6-4-3-5-9(10)12/h3-7H,1-2H3,(H,19,20)
InChIKeyUKIUIPHRQFUJDS-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.52
Rot. Bonds3

About 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-2-carboxylic acid

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-2-carboxylic acid (PubChem CID 63539557) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-2-carboxylic acid
PubChem CID63539557
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-2-carboxylic acid
SMILESCc1nnc(Sc2cc(C(=O)O)nc3ccccc23)n1C
InChIInChI=1S/C14H12N4O2S/c1-8-16-17-14(18(8)2)21-12-7-11(13(19)20)15-10-6-4-3-5-9(10)12/h3-7H,1-2H3,(H,19,20)
InChIKeyUKIUIPHRQFUJDS-UHFFFAOYSA-N
XLogP2.52
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-2-carboxylic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-2-carboxylic acid (CID 63539557) is 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-2-carboxylic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-2-carboxylic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-2-carboxylic acid is Cc1nnc(Sc2cc(C(=O)O)nc3ccccc23)n1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-2-carboxylic acid?
The InChIKey is UKIUIPHRQFUJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-8-16-17-14(18(8)2)21-12-7-11(13(19)20)15-10-6-4-3-5-9(10)12/h3-7H,1-2H3,(H,19,20).
What are the key properties of 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-2-carboxylic acid?
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-2-carboxylic acid has a molecular weight of 300.34 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-2-carboxylic acid is sourced from PubChem (CID 63539557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).