(2R)-N-(2-chloro-6-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide

C20H19ClN4O3 — CID 94009941

IUPAC(2R)-N-(2-chloro-6-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
SMILESCOc1ccc(-c2cnn([C@H](C)C(=O)Nc3c(C)cccc3Cl)c(=O)n2)cc1
InChIInChI=1S/C20H19ClN4O3/c1-12-5-4-6-16(21)18(12)24-19(26)13(2)25-20(27)23-17(11-22-25)14-7-9-15(28-3)10-8-14/h4-11,13H,1-3H3,(H,24,26)/t13-/m1/s1
InChIKeyDOFQOZJWKWCMMJ-CYBMUJFWSA-N
MW398.85 g/mol
LogP3.48
Rot. Bonds5

About (2R)-N-(2-chloro-6-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide

(2R)-N-(2-chloro-6-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide (PubChem CID 94009941) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is (2R)-N-(2-chloro-6-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-6-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
PubChem CID94009941
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name(2R)-N-(2-chloro-6-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
SMILESCOc1ccc(-c2cnn([C@H](C)C(=O)Nc3c(C)cccc3Cl)c(=O)n2)cc1
InChIInChI=1S/C20H19ClN4O3/c1-12-5-4-6-16(21)18(12)24-19(26)13(2)25-20(27)23-17(11-22-25)14-7-9-15(28-3)10-8-14/h4-11,13H,1-3H3,(H,24,26)/t13-/m1/s1
InChIKeyDOFQOZJWKWCMMJ-CYBMUJFWSA-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

(2S)-N-(5-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 95062258
(2R)-N-(4-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 95062263
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 95062265
2-[5-(3-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 51345656
(2R)-2-[5-(3-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 94009933
(2S)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]-N-naphthalen-1-ylpropanamide
CID 92902778
(2S)-N-(3-fluorophenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 95062251
(2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide
CID 92902750
(2R)-N-(4-fluoro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 95062269
(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
2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]-N-phenylpropanamide
CID 50752258

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-6-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide?
The IUPAC name of (2R)-N-(2-chloro-6-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide (CID 94009941) is (2R)-N-(2-chloro-6-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide.
What is the SMILES notation for (2R)-N-(2-chloro-6-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide?
The canonical SMILES for (2R)-N-(2-chloro-6-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide is COc1ccc(-c2cnn([C@H](C)C(=O)Nc3c(C)cccc3Cl)c(=O)n2)cc1.
What is the InChIKey of (2R)-N-(2-chloro-6-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide?
The InChIKey is DOFQOZJWKWCMMJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-12-5-4-6-16(21)18(12)24-19(26)13(2)25-20(27)23-17(11-22-25)14-7-9-15(28-3)10-8-14/h4-11,13H,1-3H3,(H,24,26)/t13-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-6-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide?
(2R)-N-(2-chloro-6-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 (2R)-N-(2-chloro-6-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide is sourced from PubChem (CID 94009941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).