N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)triazole-4-carboxamide

C22H23N5O2 — CID 650744

IUPACN-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)triazole-4-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2=O)cc1)c1cn(CCc2ccccc2)nn1
InChIInChI=1S/C22H23N5O2/c28-21-7-4-13-27(21)19-10-8-18(9-11-19)15-23-22(29)20-16-26(25-24-20)14-12-17-5-2-1-3-6-17/h1-3,5-6,8-11,16H,4,7,12-15H2,(H,23,29)
InChIKeyBOKRSQDNHNHPRM-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.58
Rot. Bonds7

About N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)triazole-4-carboxamide

N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)triazole-4-carboxamide (PubChem CID 650744) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)triazole-4-carboxamide
PubChem CID650744
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC NameN-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)triazole-4-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2=O)cc1)c1cn(CCc2ccccc2)nn1
InChIInChI=1S/C22H23N5O2/c28-21-7-4-13-27(21)19-10-8-18(9-11-19)15-23-22(29)20-16-26(25-24-20)14-12-17-5-2-1-3-6-17/h1-3,5-6,8-11,16H,4,7,12-15H2,(H,23,29)
InChIKeyBOKRSQDNHNHPRM-UHFFFAOYSA-N
XLogP2.58
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
CID 155517370
(3S,6S,10aS)-N-[(S)-(1-benzyltriazol-4-yl)-phenylmethyl]-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 24754887
2-ethyl-5-methyl-N-[(3S)-3-[methyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]-4-phenylbutyl]pyrazole-3-carboxamide
CID 73352182
2-phenyl-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide
CID 73426002
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-2-ylmethyl)-amide
CID 644529
1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 648177
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 649335
1-(2-Fluoro-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid [2-(4-ethyl-piperazin-1-yl)-ethyl]-amide
CID 649632
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 6483908
1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-methyl-4-(4-methylphenyl)piperazine
CID 24818888
1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide
CID 71661125
N-(1-cyclohexylpiperidin-4-yl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 127396636

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)triazole-4-carboxamide?
The IUPAC name of N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)triazole-4-carboxamide (CID 650744) is N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)triazole-4-carboxamide?
The canonical SMILES for N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)triazole-4-carboxamide is O=C(NCc1ccc(N2CCCC2=O)cc1)c1cn(CCc2ccccc2)nn1.
What is the InChIKey of N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)triazole-4-carboxamide?
The InChIKey is BOKRSQDNHNHPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c28-21-7-4-13-27(21)19-10-8-18(9-11-19)15-23-22(29)20-16-26(25-24-20)14-12-17-5-2-1-3-6-17/h1-3,5-6,8-11,16H,4,7,12-15H2,(H,23,29).
What are the key properties of N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)triazole-4-carboxamide?
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)triazole-4-carboxamide has a molecular weight of 389.46 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1-(2-phenylethyl)triazole-4-carboxamide is sourced from PubChem (CID 650744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).