1-(4-methylphenyl)-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,5-dihydro-1,2,4-triazine-3-carboxamide

C22H25N5O2 — CID 55678752

IUPAC1-(4-methylphenyl)-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESCc1ccc(N2NC(C(=O)NCC3CCN(c4ccccc4)C3)=NCC2=O)cc1
InChIInChI=1S/C22H25N5O2/c1-16-7-9-19(10-8-16)27-20(28)14-23-21(25-27)22(29)24-13-17-11-12-26(15-17)18-5-3-2-4-6-18/h2-10,17H,11-15H2,1H3,(H,23,25)(H,24,29)
InChIKeyXHEKHXGMKNKUAF-UHFFFAOYSA-N
MW391.48 g/mol
LogP1.89
Rot. Bonds5

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

1-(4-methylphenyl)-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,5-dihydro-1,2,4-triazine-3-carboxamide (PubChem CID 55678752) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-(4-methylphenyl)-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,5-dihydro-1,2,4-triazine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,5-dihydro-1,2,4-triazine-3-carboxamide
PubChem CID55678752
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name1-(4-methylphenyl)-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESCc1ccc(N2NC(C(=O)NCC3CCN(c4ccccc4)C3)=NCC2=O)cc1
InChIInChI=1S/C22H25N5O2/c1-16-7-9-19(10-8-16)27-20(28)14-23-21(25-27)22(29)24-13-17-11-12-26(15-17)18-5-3-2-4-6-18/h2-10,17H,11-15H2,1H3,(H,23,25)(H,24,29)
InChIKeyXHEKHXGMKNKUAF-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110413741
1,1-dimethyl-3-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]urea
CID 110640390
2-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyridine-3-carboxamide
CID 46403357
6-oxo-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-1H-pyridazine-3-carboxamide
CID 38442945
2,5-dimethyl-1-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrrole-3-carboxamide
CID 55678741
N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 125175762
1-methyl-N-[[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]methyl]imidazole-4-carboxamide
CID 125172091
2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 55621850
2-amino-2-(4-methylphenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide;dihydrochloride
CID 120669772
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 110640547
2-methyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]furan-3-carboxamide
CID 38442503

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,5-dihydro-1,2,4-triazine-3-carboxamide (CID 55678752) is 1-(4-methylphenyl)-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,5-dihydro-1,2,4-triazine-3-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,5-dihydro-1,2,4-triazine-3-carboxamide is Cc1ccc(N2NC(C(=O)NCC3CCN(c4ccccc4)C3)=NCC2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The InChIKey is XHEKHXGMKNKUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-16-7-9-19(10-8-16)27-20(28)14-23-21(25-27)22(29)24-13-17-11-12-26(15-17)18-5-3-2-4-6-18/h2-10,17H,11-15H2,1H3,(H,23,25)(H,24,29).
What are the key properties of 1-(4-methylphenyl)-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,5-dihydro-1,2,4-triazine-3-carboxamide?
1-(4-methylphenyl)-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,5-dihydro-1,2,4-triazine-3-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-6-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,5-dihydro-1,2,4-triazine-3-carboxamide is sourced from PubChem (CID 55678752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).