3-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one

C22H18N4O3 — CID 86264912

IUPAC3-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C22H18N4O3/c27-21(18-12-16-8-4-5-9-20(16)29-22(18)28)25-11-10-17(13-25)26-14-19(23-24-26)15-6-2-1-3-7-15/h1-9,12,14,17H,10-11,13H2
InChIKeyKJUVBYNSRKNIKV-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.14
Rot. Bonds3

About 3-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one

3-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one (PubChem CID 86264912) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 3-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one
PubChem CID86264912
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name3-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C22H18N4O3/c27-21(18-12-16-8-4-5-9-20(16)29-22(18)28)25-11-10-17(13-25)26-14-19(23-24-26)15-6-2-1-3-7-15/h1-9,12,14,17H,10-11,13H2
InChIKeyKJUVBYNSRKNIKV-UHFFFAOYSA-N
XLogP3.14
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150080
(2-methylquinolin-8-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150011
N-phenyl-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150130
(7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 99986548
(7-methoxy-1-benzofuran-2-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 86264913
(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150088
(4-methoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149874
3-[1-(2-oxochromene-3-carbonyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159764
(3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757602
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 86264897
(4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150086
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 86264894

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one (CID 86264912) is 3-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of 3-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one?
The InChIKey is KJUVBYNSRKNIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c27-21(18-12-16-8-4-5-9-20(16)29-22(18)28)25-11-10-17(13-25)26-14-19(23-24-26)15-6-2-1-3-7-15/h1-9,12,14,17H,10-11,13H2.
What are the key properties of 3-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one?
3-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one has a molecular weight of 386.41 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-phenyltriazol-1-yl)pyrrolidine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 86264912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).