4-(2-fluorophenyl)-3-[[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

C23H22FN7O2 — CID 91816529

IUPAC4-(2-fluorophenyl)-3-[[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(c1cnn(-c2ccccc2)n1)N1CCCC(Cc2n[nH]c(=O)n2-c2ccccc2F)C1
InChIInChI=1S/C23H22FN7O2/c24-18-10-4-5-11-20(18)30-21(26-27-23(30)33)13-16-7-6-12-29(15-16)22(32)19-14-25-31(28-19)17-8-2-1-3-9-17/h1-5,8-11,14,16H,6-7,12-13,15H2,(H,27,33)
InChIKeyCOCGPZJVFNUSGE-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.38
Rot. Bonds5

About 4-(2-fluorophenyl)-3-[[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

4-(2-fluorophenyl)-3-[[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91816529) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-[[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-[[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID91816529
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name4-(2-fluorophenyl)-3-[[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(c1cnn(-c2ccccc2)n1)N1CCCC(Cc2n[nH]c(=O)n2-c2ccccc2F)C1
InChIInChI=1S/C23H22FN7O2/c24-18-10-4-5-11-20(18)30-21(26-27-23(30)33)13-16-7-6-12-29(15-16)22(32)19-14-25-31(28-19)17-8-2-1-3-9-17/h1-5,8-11,14,16H,6-7,12-13,15H2,(H,27,33)
InChIKeyCOCGPZJVFNUSGE-UHFFFAOYSA-N
XLogP2.38
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(2-fluorophenyl)-3-[[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-(2-fluorophenyl)-3-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628680
[(3R)-3-aminopyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 119412778
[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 122258230
(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
CID 71087548
4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628661
5-(azetidin-1-yl)-2-[(3S)-1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]pyridazin-3-one
CID 129323859
[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 119103853
[3-[(3-chloro-2-pyridinyl)oxymethyl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 163353514
[(3S)-3-imidazol-1-ylpiperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 95323916
(4-benzylpiperidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 110702375
(3-hydroxyazetidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 55178970
1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63006198

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-[[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-fluorophenyl)-3-[[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 91816529) is 4-(2-fluorophenyl)-3-[[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-fluorophenyl)-3-[[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-fluorophenyl)-3-[[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is O=C(c1cnn(-c2ccccc2)n1)N1CCCC(Cc2n[nH]c(=O)n2-c2ccccc2F)C1.
What is the InChIKey of 4-(2-fluorophenyl)-3-[[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is COCGPZJVFNUSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c24-18-10-4-5-11-20(18)30-21(26-27-23(30)33)13-16-7-6-12-29(15-16)22(32)19-14-25-31(28-19)17-8-2-1-3-9-17/h1-5,8-11,14,16H,6-7,12-13,15H2,(H,27,33).
What are the key properties of 4-(2-fluorophenyl)-3-[[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(2-fluorophenyl)-3-[[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 447.47 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-[[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91816529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).