4-[4-[4-(2H-triazol-4-yl)phenyl]triazol-1-yl]chromen-2-one

C19H12N6O2 — CID 177154827

IUPAC4-[4-[4-(2H-triazol-4-yl)phenyl]triazol-1-yl]chromen-2-one
SMILESO=c1cc(-n2cc(-c3ccc(-c4cn[nH]n4)cc3)nn2)c2ccccc2o1
InChIInChI=1S/C19H12N6O2/c26-19-9-17(14-3-1-2-4-18(14)27-19)25-11-16(22-24-25)13-7-5-12(6-8-13)15-10-20-23-21-15/h1-11H,(H,20,21,23)
InChIKeyTVNKDBCUISQNIP-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.83
Rot. Bonds3

About 4-[4-[4-(2H-triazol-4-yl)phenyl]triazol-1-yl]chromen-2-one

4-[4-[4-(2H-triazol-4-yl)phenyl]triazol-1-yl]chromen-2-one (PubChem CID 177154827) has the molecular formula C19H12N6O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is 4-[4-[4-(2H-triazol-4-yl)phenyl]triazol-1-yl]chromen-2-one.

Molecular Properties

Compound Name4-[4-[4-(2H-triazol-4-yl)phenyl]triazol-1-yl]chromen-2-one
PubChem CID177154827
Molecular FormulaC19H12N6O2
Molecular Weight356.35 g/mol
Exact Mass356.10
IUPAC Name4-[4-[4-(2H-triazol-4-yl)phenyl]triazol-1-yl]chromen-2-one
SMILESO=c1cc(-n2cc(-c3ccc(-c4cn[nH]n4)cc3)nn2)c2ccccc2o1
InChIInChI=1S/C19H12N6O2/c26-19-9-17(14-3-1-2-4-18(14)27-19)25-11-16(22-24-25)13-7-5-12(6-8-13)15-10-20-23-21-15/h1-11H,(H,20,21,23)
InChIKeyTVNKDBCUISQNIP-UHFFFAOYSA-N
XLogP2.83
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one
CID 11673879
3-phenyl-4-(2H-triazol-4-yl)chromen-2-one
CID 154181703
1-naphthalen-1-yl-4-phenyltriazole
CID 78136552
4-(1-naphthalen-1-yltriazol-4-yl)phenol
CID 52947273
8-(4-phenyltriazol-1-yl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 52915402
2-(aminomethyl)-6-(1-phenyltriazol-4-yl)chromen-4-one
CID 126484741
6-methoxy-4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]chromen-2-one
CID 177393399
7-methoxy-3-[4-(4-methoxyphenyl)triazol-1-yl]chromen-2-one
CID 139202205
4-methyl-7-[1-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]triazol-4-yl]chromen-2-one
CID 137081557
7-amino-3-[4-[4-[bis(pyridin-2-ylmethyl)amino]phenyl]triazol-1-yl]chromen-2-one
CID 122225566
(2-oxochromen-4-yl)methylphosphonic acid
CID 138756323
[2-oxo-3-(4-phenyltriazol-1-yl)chromen-7-yl]thiourea
CID 169356182

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2H-triazol-4-yl)phenyl]triazol-1-yl]chromen-2-one?
The IUPAC name of 4-[4-[4-(2H-triazol-4-yl)phenyl]triazol-1-yl]chromen-2-one (CID 177154827) is 4-[4-[4-(2H-triazol-4-yl)phenyl]triazol-1-yl]chromen-2-one.
What is the SMILES notation for 4-[4-[4-(2H-triazol-4-yl)phenyl]triazol-1-yl]chromen-2-one?
The canonical SMILES for 4-[4-[4-(2H-triazol-4-yl)phenyl]triazol-1-yl]chromen-2-one is O=c1cc(-n2cc(-c3ccc(-c4cn[nH]n4)cc3)nn2)c2ccccc2o1.
What is the InChIKey of 4-[4-[4-(2H-triazol-4-yl)phenyl]triazol-1-yl]chromen-2-one?
The InChIKey is TVNKDBCUISQNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N6O2/c26-19-9-17(14-3-1-2-4-18(14)27-19)25-11-16(22-24-25)13-7-5-12(6-8-13)15-10-20-23-21-15/h1-11H,(H,20,21,23).
What are the key properties of 4-[4-[4-(2H-triazol-4-yl)phenyl]triazol-1-yl]chromen-2-one?
4-[4-[4-(2H-triazol-4-yl)phenyl]triazol-1-yl]chromen-2-one has a molecular weight of 356.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2H-triazol-4-yl)phenyl]triazol-1-yl]chromen-2-one is sourced from PubChem (CID 177154827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).