(5S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

C22H25N5O2 — CID 51942915

IUPAC(5S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESC[C@@H]1N=C(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)NN(c2ccccc2)C1=O
InChIInChI=1S/C22H25N5O2/c1-16-22(29)27(19-10-6-3-7-11-19)25-20(23-16)21(28)24-18-12-13-26(15-18)14-17-8-4-2-5-9-17/h2-11,16,18H,12-15H2,1H3,(H,23,25)(H,24,28)/t16-,18-/m0/s1
InChIKeyNEAVZNMEIPALSU-WMZOPIPTSA-N
MW391.48 g/mol
LogP1.72
Rot. Bonds5

About (5S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

(5S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (PubChem CID 51942915) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (5S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
PubChem CID51942915
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name(5S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESC[C@@H]1N=C(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)NN(c2ccccc2)C1=O
InChIInChI=1S/C22H25N5O2/c1-16-22(29)27(19-10-6-3-7-11-19)25-20(23-16)21(28)24-18-12-13-26(15-18)14-17-8-4-2-5-9-17/h2-11,16,18H,12-15H2,1H3,(H,23,25)(H,24,28)/t16-,18-/m0/s1
InChIKeyNEAVZNMEIPALSU-WMZOPIPTSA-N
XLogP1.72
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-N-(1-benzylpiperidin-4-yl)-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 39895861
5-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 55677777
(5S)-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 98800788
(5R)-3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-methyl-1-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 39950771
4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 41232811
4-acetyl-N-[(3S)-1-benzylpyrrolidin-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 40811412
N-(1-benzylpyrrolidin-3-yl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 17436953
N-[(3R)-1-benzylpyrrolidin-3-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 94174293
N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 40952996
5-methyl-6-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 43072459
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The IUPAC name of (5S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (CID 51942915) is (5S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.
What is the SMILES notation for (5S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The canonical SMILES for (5S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is C[C@@H]1N=C(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)NN(c2ccccc2)C1=O.
What is the InChIKey of (5S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The InChIKey is NEAVZNMEIPALSU-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-16-22(29)27(19-10-6-3-7-11-19)25-20(23-16)21(28)24-18-12-13-26(15-18)14-17-8-4-2-5-9-17/h2-11,16,18H,12-15H2,1H3,(H,23,25)(H,24,28)/t16-,18-/m0/s1.
What are the key properties of (5S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
(5S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(3S)-1-benzylpyrrolidin-3-yl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is sourced from PubChem (CID 51942915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).