2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide

C21H21ClN4O3 — CID 93158985

IUPAC2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide
SMILESCC(C)NC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n([C@H](C)c2ccccc2)c1=O
InChIInChI=1S/C21H21ClN4O3/c1-13(2)23-19(27)18-20(28)25(14(3)15-7-5-4-6-8-15)21(29)26(24-18)17-11-9-16(22)10-12-17/h4-14H,1-3H3,(H,23,27)/t14-/m1/s1
InChIKeyGWNJGTHRPVRGJH-CQSZACIVSA-N
MW412.88 g/mol
LogP2.80
Rot. Bonds5

About 2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide

2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide (PubChem CID 93158985) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide
PubChem CID93158985
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide
SMILESCC(C)NC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n([C@H](C)c2ccccc2)c1=O
InChIInChI=1S/C21H21ClN4O3/c1-13(2)23-19(27)18-20(28)25(14(3)15-7-5-4-6-8-15)21(29)26(24-18)17-11-9-16(22)10-12-17/h4-14H,1-3H3,(H,23,27)/t14-/m1/s1
InChIKeyGWNJGTHRPVRGJH-CQSZACIVSA-N
XLogP2.80
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide with MolForge

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Related Compounds

4-benzyl-3,5-dioxo-N-propan-2-yl-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
CID 46005482
ethyl 1-[2-(4-chlorophenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46004265
2-(3-fluoro-4-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159780
2-(2-fluorophenyl)-N-(2-methoxyethyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93158841
4-benzyl-2-(4-fluorophenyl)-3,5-dioxo-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93158893
N-[2-(dimethylamino)ethyl]-2-(3-fluoro-4-methylphenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46005904
4-benzyl-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159027
N-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93158946
4-[(4-methylphenyl)methyl]-3,5-dioxo-N-[(1S)-1-phenylethyl]-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
CID 93159680
4-[(3-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004399
4-[(4-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159035
4-[(2-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159114

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide (CID 93158985) is 2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide is CC(C)NC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n([C@H](C)c2ccccc2)c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide?
The InChIKey is GWNJGTHRPVRGJH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-13(2)23-19(27)18-20(28)25(14(3)15-7-5-4-6-8-15)21(29)26(24-18)17-11-9-16(22)10-12-17/h4-14H,1-3H3,(H,23,27)/t14-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide?
2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3,5-dioxo-4-[(1R)-1-phenylethyl]-N-propan-2-yl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 93158985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).