3-phenyl-4-(2H-triazol-4-yl)chromen-2-one

C17H11N3O2 — CID 154181703

IUPAC3-phenyl-4-(2H-triazol-4-yl)chromen-2-one
SMILESO=c1oc2ccccc2c(-c2cn[nH]n2)c1-c1ccccc1
InChIInChI=1S/C17H11N3O2/c21-17-15(11-6-2-1-3-7-11)16(13-10-18-20-19-13)12-8-4-5-9-14(12)22-17/h1-10H,(H,18,19,20)
InChIKeyOSLZDEBVBKZXQS-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.25
Rot. Bonds2

About 3-phenyl-4-(2H-triazol-4-yl)chromen-2-one

3-phenyl-4-(2H-triazol-4-yl)chromen-2-one (PubChem CID 154181703) has the molecular formula C17H11N3O2 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-phenyl-4-(2H-triazol-4-yl)chromen-2-one.

Molecular Properties

Compound Name3-phenyl-4-(2H-triazol-4-yl)chromen-2-one
PubChem CID154181703
Molecular FormulaC17H11N3O2
Molecular Weight289.29 g/mol
Exact Mass289.09
IUPAC Name3-phenyl-4-(2H-triazol-4-yl)chromen-2-one
SMILESO=c1oc2ccccc2c(-c2cn[nH]n2)c1-c1ccccc1
InChIInChI=1S/C17H11N3O2/c21-17-15(11-6-2-1-3-7-11)16(13-10-18-20-19-13)12-8-4-5-9-14(12)22-17/h1-10H,(H,18,19,20)
InChIKeyOSLZDEBVBKZXQS-UHFFFAOYSA-N
XLogP3.25
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-phenylchromen-2-one
CID 617040
3-diethoxyphosphoryl-4-phenylchromen-2-one
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3-ethenyl-4-phenylchromen-2-one
CID 24787269
4-(dimethylamino)-3-phenylchromen-2-one
CID 141378556
3-phenyl-4-phenylmethoxychromen-2-one
CID 70697167
4-anilino-3-phenylchromen-2-one
CID 2785512
3-acetyl-4-phenylchromen-2-one
CID 56965161
3-benzoyl-4-phenylchromen-2-one
CID 629843
2-oxo-3-phenylchromene-4-carboxamide
CID 168655029
4-[4-[4-(2H-triazol-4-yl)phenyl]triazol-1-yl]chromen-2-one
CID 177154827
4-(2,2-diphenylethenyl)-3-phenylchromen-2-one
CID 132820910
CID 59413465
CID 59413465

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-(2H-triazol-4-yl)chromen-2-one?
The IUPAC name of 3-phenyl-4-(2H-triazol-4-yl)chromen-2-one (CID 154181703) is 3-phenyl-4-(2H-triazol-4-yl)chromen-2-one.
What is the SMILES notation for 3-phenyl-4-(2H-triazol-4-yl)chromen-2-one?
The canonical SMILES for 3-phenyl-4-(2H-triazol-4-yl)chromen-2-one is O=c1oc2ccccc2c(-c2cn[nH]n2)c1-c1ccccc1.
What is the InChIKey of 3-phenyl-4-(2H-triazol-4-yl)chromen-2-one?
The InChIKey is OSLZDEBVBKZXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2/c21-17-15(11-6-2-1-3-7-11)16(13-10-18-20-19-13)12-8-4-5-9-14(12)22-17/h1-10H,(H,18,19,20).
What are the key properties of 3-phenyl-4-(2H-triazol-4-yl)chromen-2-one?
3-phenyl-4-(2H-triazol-4-yl)chromen-2-one has a molecular weight of 289.29 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-(2H-triazol-4-yl)chromen-2-one is sourced from PubChem (CID 154181703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).