4-[(4-methylphenyl)methyl]-3,5-dioxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide

C29H30N4O3 — CID 93159680

IUPAC4-[(4-methylphenyl)methyl]-3,5-dioxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(Cn2c(=O)c(C(=O)N[C@@H](C)c3ccccc3)nn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIInChI=1S/C29H30N4O3/c1-19(2)23-14-16-25(17-15-23)33-29(36)32(18-22-12-10-20(3)11-13-22)28(35)26(31-33)27(34)30-21(4)24-8-6-5-7-9-24/h5-17,19,21H,18H2,1-4H3,(H,30,34)/t21-/m0/s1
InChIKeyQRZIWZCWNBFXGE-NRFANRHFSA-N
MW482.58 g/mol
LogP4.37
Rot. Bonds7

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

4-[(4-methylphenyl)methyl]-3,5-dioxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide (PubChem CID 93159680) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-3,5-dioxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-3,5-dioxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
PubChem CID93159680
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name4-[(4-methylphenyl)methyl]-3,5-dioxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(Cn2c(=O)c(C(=O)N[C@@H](C)c3ccccc3)nn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIInChI=1S/C29H30N4O3/c1-19(2)23-14-16-25(17-15-23)33-29(36)32(18-22-12-10-20(3)11-13-22)28(35)26(31-33)27(34)30-21(4)24-8-6-5-7-9-24/h5-17,19,21H,18H2,1-4H3,(H,30,34)/t21-/m0/s1
InChIKeyQRZIWZCWNBFXGE-NRFANRHFSA-N
XLogP4.37
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159027
4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
CID 46005482
4-benzyl-2-(3,5-dimethylphenyl)-3,5-dioxo-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46006032
4-benzyl-2-(4-fluorophenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93158893
4-[(4-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159035
4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-[(1R)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
CID 93159673
4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159059
4-benzyl-2-(3,4-dimethylphenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159132
4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004399
N-[(2S)-butan-2-yl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 93159051
4-[(2-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159114
4-[(2-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159072

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-3,5-dioxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[(4-methylphenyl)methyl]-3,5-dioxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide (CID 93159680) is 4-[(4-methylphenyl)methyl]-3,5-dioxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-3,5-dioxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-3,5-dioxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide is Cc1ccc(Cn2c(=O)c(C(=O)N[C@@H](C)c3ccccc3)nn(-c3ccc(C(C)C)cc3)c2=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-3,5-dioxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide?
The InChIKey is QRZIWZCWNBFXGE-NRFANRHFSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-19(2)23-14-16-25(17-15-23)33-29(36)32(18-22-12-10-20(3)11-13-22)28(35)26(31-33)27(34)30-21(4)24-8-6-5-7-9-24/h5-17,19,21H,18H2,1-4H3,(H,30,34)/t21-/m0/s1.
What are the key properties of 4-[(4-methylphenyl)methyl]-3,5-dioxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide?
4-[(4-methylphenyl)methyl]-3,5-dioxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-3,5-dioxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 93159680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).