[1-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone

C19H17FN4O — CID 50745665

IUPAC[1-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nc(-c2ccccc2)n(-c2ccc(F)cc2)n1)N1CCCC1
InChIInChI=1S/C19H17FN4O/c20-15-8-10-16(11-9-15)24-18(14-6-2-1-3-7-14)21-17(22-24)19(25)23-12-4-5-13-23/h1-3,6-11H,4-5,12-13H2
InChIKeyJACUYGQSUSWPGN-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.31
Rot. Bonds3

About [1-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone

[1-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 50745665) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID50745665
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC Name[1-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nc(-c2ccccc2)n(-c2ccc(F)cc2)n1)N1CCCC1
InChIInChI=1S/C19H17FN4O/c20-15-8-10-16(11-9-15)24-18(14-6-2-1-3-7-14)21-17(22-24)19(25)23-12-4-5-13-23/h1-3,6-11H,4-5,12-13H2
InChIKeyJACUYGQSUSWPGN-UHFFFAOYSA-N
XLogP3.31
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-diethyl-5-[1-(4-fluoro-3-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 23647073
(3R)-4-cyclopentyl-6-[2-(3-fluoro-4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3H-quinoxalin-2-one
CID 146322264
5-[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-quinoxalin-6-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 146322271
1-(4-Methylphenyl)-5-phenyl-1,2,4-triazole-3-carboxamide
CID 6473223
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2085673
Azepan-1-yl-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
CID 2542208
N-pentan-2-yl-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4835789
4,5-Dihydro-5,8-dimethyl-2-phenyl-1,2,4-triazolo[1,5-a]quinoxalin-4-one
CID 11543839
{[(1,5-diphenyl-1H-1,2,4-triazol-3-yl)carbonyl]amino}acetic acid
CID 900899
US11066396, Example 77
CID 132258042
US11071721, Example 90
CID 134563941
2-(3,5-Diphenyl-[1,2,4]triazol-1-yl)-N-o-tolyl-acetamide
CID 1207040

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone (CID 50745665) is [1-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone is O=C(c1nc(-c2ccccc2)n(-c2ccc(F)cc2)n1)N1CCCC1.
What is the InChIKey of [1-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is JACUYGQSUSWPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O/c20-15-8-10-16(11-9-15)24-18(14-6-2-1-3-7-14)21-17(22-24)19(25)23-12-4-5-13-23/h1-3,6-11H,4-5,12-13H2.
What are the key properties of [1-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone?
[1-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 336.37 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 50745665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).