(2S)-N-(5-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide

C20H19ClN4O3 — CID 95062258

IUPAC(2S)-N-(5-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
SMILESCOc1ccc(-c2cnn([C@@H](C)C(=O)Nc3cc(Cl)ccc3C)c(=O)n2)cc1
InChIInChI=1S/C20H19ClN4O3/c1-12-4-7-15(21)10-17(12)23-19(26)13(2)25-20(27)24-18(11-22-25)14-5-8-16(28-3)9-6-14/h4-11,13H,1-3H3,(H,23,26)/t13-/m0/s1
InChIKeySVRYJLHCWQKCRS-ZDUSSCGKSA-N
MW398.85 g/mol
LogP3.48
Rot. Bonds5

About (2S)-N-(5-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide

(2S)-N-(5-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide (PubChem CID 95062258) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
PubChem CID95062258
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name(2S)-N-(5-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
SMILESCOc1ccc(-c2cnn([C@@H](C)C(=O)Nc3cc(Cl)ccc3C)c(=O)n2)cc1
InChIInChI=1S/C20H19ClN4O3/c1-12-4-7-15(21)10-17(12)23-19(26)13(2)25-20(27)24-18(11-22-25)14-5-8-16(28-3)9-6-14/h4-11,13H,1-3H3,(H,23,26)/t13-/m0/s1
InChIKeySVRYJLHCWQKCRS-ZDUSSCGKSA-N
XLogP3.48
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 95062263
(2R)-N-(4-fluoro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 95062269
(2R)-N-(2-chloro-6-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 94009941
(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
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 95062265
(2S)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]-N-naphthalen-1-ylpropanamide
CID 92902778
(2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide
CID 92902750
(2S)-N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 92902730
(2S)-N-(3-fluorophenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 95062251
(2R)-N-(2-fluorophenyl)-2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 92902701
2-[5-(3-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 51345656

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide?
The IUPAC name of (2S)-N-(5-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide (CID 95062258) is (2S)-N-(5-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide is COc1ccc(-c2cnn([C@@H](C)C(=O)Nc3cc(Cl)ccc3C)c(=O)n2)cc1.
What is the InChIKey of (2S)-N-(5-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide?
The InChIKey is SVRYJLHCWQKCRS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-12-4-7-15(21)10-17(12)23-19(26)13(2)25-20(27)24-18(11-22-25)14-5-8-16(28-3)9-6-14/h4-11,13H,1-3H3,(H,23,26)/t13-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide?
(2S)-N-(5-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide has a molecular weight of 398.85 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide is sourced from PubChem (CID 95062258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).