4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carboxylic acid

C12H7N3O4 — CID 69490155

IUPAC4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cc(-n3cncn3)ccc2o1
InChIInChI=1S/C12H7N3O4/c16-9-4-11(12(17)18)19-10-2-1-7(3-8(9)10)15-6-13-5-14-15/h1-6H,(H,17,18)
InChIKeyKTZDNIBSWGMFSA-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.07
Rot. Bonds2

About 4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carboxylic acid

4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carboxylic acid (PubChem CID 69490155) has the molecular formula C12H7N3O4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carboxylic acid
PubChem CID69490155
Molecular FormulaC12H7N3O4
Molecular Weight257.21 g/mol
Exact Mass257.04
IUPAC Name4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cc(-n3cncn3)ccc2o1
InChIInChI=1S/C12H7N3O4/c16-9-4-11(12(17)18)19-10-2-1-7(3-8(9)10)15-6-13-5-14-15/h1-6H,(H,17,18)
InChIKeyKTZDNIBSWGMFSA-UHFFFAOYSA-N
XLogP1.07
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-7-pyrazol-1-ylchromene-2-carboxylic acid
CID 126484769
6-methyl-4-oxochromene-2-carboxylic acid
CID 688704
6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid
CID 154092450
4-oxo-6-propan-2-ylchromene-2-carboxylic acid
CID 57348583
3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117393461
6-cyano-4-oxochromene-2-carboxylic acid
CID 122200604
2-(1,2,4-triazol-1-yl)chromen-4-one
CID 10878499
6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid
CID 15127974
4-oxo-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]chromene-2-carboxamide
CID 47036236
N-tert-butyl-1-[(3S)-4-(4-chlorophenyl)-3-[[4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carbonyl]amino]butyl]-4-cyclohexylpiperidine-4-carboxamide
CID 58812569
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
4-oxo-6-(trifluoromethylsulfanyl)chromene-2-carboxylic acid
CID 69489926

Frequently Asked Questions

What is the IUPAC name of 4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carboxylic acid?
The IUPAC name of 4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carboxylic acid (CID 69490155) is 4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carboxylic acid.
What is the SMILES notation for 4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carboxylic acid?
The canonical SMILES for 4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carboxylic acid is O=C(O)c1cc(=O)c2cc(-n3cncn3)ccc2o1.
What is the InChIKey of 4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carboxylic acid?
The InChIKey is KTZDNIBSWGMFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O4/c16-9-4-11(12(17)18)19-10-2-1-7(3-8(9)10)15-6-13-5-14-15/h1-6H,(H,17,18).
What are the key properties of 4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carboxylic acid?
4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carboxylic acid has a molecular weight of 257.21 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6-(1,2,4-triazol-1-yl)chromene-2-carboxylic acid is sourced from PubChem (CID 69490155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).