(2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide

C20H19ClN4O2 — CID 92902750

IUPAC(2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@H](C)n2ncc(-c3ccc(Cl)cc3)nc2=O)c1C
InChIInChI=1S/C20H19ClN4O2/c1-12-5-4-6-17(13(12)2)23-19(26)14(3)25-20(27)24-18(11-22-25)15-7-9-16(21)10-8-15/h4-11,14H,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyBJUHTFIICQWXQJ-AWEZNQCLSA-N
MW382.85 g/mol
LogP3.78
Rot. Bonds4

About (2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide

(2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide (PubChem CID 92902750) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide
PubChem CID92902750
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@H](C)n2ncc(-c3ccc(Cl)cc3)nc2=O)c1C
InChIInChI=1S/C20H19ClN4O2/c1-12-5-4-6-17(13(12)2)23-19(26)14(3)25-20(27)24-18(11-22-25)15-7-9-16(21)10-8-15/h4-11,14H,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyBJUHTFIICQWXQJ-AWEZNQCLSA-N
XLogP3.78
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(3-chloro-2-methylphenyl)-2-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanamide
CID 92902673
(2S)-N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 92902730
(2S)-N-(4-chloro-2-methylphenyl)-2-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanamide
CID 92902674
(2R)-N-(4-chloro-2-methylphenyl)-2-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanamide
CID 92902675
(2R)-N-(2-fluorophenyl)-2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 92902701
(2R)-N-(4-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 95062263
(2R)-N-(2-chloro-6-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 94009941
2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]-N-phenylpropanamide
CID 50752258
(2S)-2-[3-(4-chlorophenyl)-6-oxo-5-(propanoylamino)pyridazin-1-yl]-N-(2,3-dimethylphenyl)propanamide
CID 94086831
N-(3-methylphenyl)-2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 50752296
(2S)-N-(3-methylphenyl)-2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 92902714
(2S)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]-N-naphthalen-1-ylpropanamide
CID 92902778

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide (CID 92902750) is (2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide is Cc1cccc(NC(=O)[C@H](C)n2ncc(-c3ccc(Cl)cc3)nc2=O)c1C.
What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide?
The InChIKey is BJUHTFIICQWXQJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-12-5-4-6-17(13(12)2)23-19(26)14(3)25-20(27)24-18(11-22-25)15-7-9-16(21)10-8-15/h4-11,14H,1-3H3,(H,23,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide?
(2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide has a molecular weight of 382.85 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide is sourced from PubChem (CID 92902750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).