2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide

C24H26N4O4 — CID 93159315

IUPAC2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(Cn2c(=O)c(C(=O)NC[C@@H]3CCCO3)nn(-c3cccc(C)c3)c2=O)c1
InChIInChI=1S/C24H26N4O4/c1-16-6-3-8-18(12-16)15-27-23(30)21(22(29)25-14-20-10-5-11-32-20)26-28(24(27)31)19-9-4-7-17(2)13-19/h3-4,6-9,12-13,20H,5,10-11,14-15H2,1-2H3,(H,25,29)/t20-/m0/s1
InChIKeyKDAVYEQHZPUTOX-FQEVSTJZSA-N
MW434.50 g/mol
LogP1.97
Rot. Bonds6

About 2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide

2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide (PubChem CID 93159315) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
PubChem CID93159315
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(Cn2c(=O)c(C(=O)NC[C@@H]3CCCO3)nn(-c3cccc(C)c3)c2=O)c1
InChIInChI=1S/C24H26N4O4/c1-16-6-3-8-18(12-16)15-27-23(30)21(22(29)25-14-20-10-5-11-32-20)26-28(24(27)31)19-9-4-7-17(2)13-19/h3-4,6-9,12-13,20H,5,10-11,14-15H2,1-2H3,(H,25,29)/t20-/m0/s1
InChIKeyKDAVYEQHZPUTOX-FQEVSTJZSA-N
XLogP1.97
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-fluoro-4-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159772
2-(2-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93158812
4-benzyl-2-(3-methoxyphenyl)-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46005410
4-benzyl-2-(3-chloro-4-methylphenyl)-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159812
2-(3,4-dimethylphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159182
4-benzyl-N-(cyclopropylmethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835967
4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004429
4-[(2-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-1,2,4-triazine-6-carboxamide
CID 93159074
4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836150
4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide
CID 93159190
N-benzyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004374
2-(3,4-dimethoxyphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46149953

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide (CID 93159315) is 2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide is Cc1cccc(Cn2c(=O)c(C(=O)NC[C@@H]3CCCO3)nn(-c3cccc(C)c3)c2=O)c1.
What is the InChIKey of 2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is KDAVYEQHZPUTOX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-16-6-3-8-18(12-16)15-27-23(30)21(22(29)25-14-20-10-5-11-32-20)26-28(24(27)31)19-9-4-7-17(2)13-19/h3-4,6-9,12-13,20H,5,10-11,14-15H2,1-2H3,(H,25,29)/t20-/m0/s1.
What are the key properties of 2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide?
2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 93159315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).