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

C20H19ClN4O4 — CID 95062265

IUPAC(2S)-N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
SMILESCOc1ccc(-c2cnn([C@@H](C)C(=O)Nc3ccc(OC)c(Cl)c3)c(=O)n2)cc1
InChIInChI=1S/C20H19ClN4O4/c1-12(19(26)23-14-6-9-18(29-3)16(21)10-14)25-20(27)24-17(11-22-25)13-4-7-15(28-2)8-5-13/h4-12H,1-3H3,(H,23,26)/t12-/m0/s1
InChIKeyCWIOBCRFCWSHGU-LBPRGKRZSA-N
MW414.85 g/mol
LogP3.18
Rot. Bonds6

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

(2S)-N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide (PubChem CID 95062265) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
PubChem CID95062265
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
SMILESCOc1ccc(-c2cnn([C@@H](C)C(=O)Nc3ccc(OC)c(Cl)c3)c(=O)n2)cc1
InChIInChI=1S/C20H19ClN4O4/c1-12(19(26)23-14-6-9-18(29-3)16(21)10-14)25-20(27)24-17(11-22-25)13-4-7-15(28-2)8-5-13/h4-12H,1-3H3,(H,23,26)/t12-/m0/s1
InChIKeyCWIOBCRFCWSHGU-LBPRGKRZSA-N
XLogP3.18
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
(2S)-N-(3-fluorophenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 95062251
(2S)-N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 92902730
(2S)-N-(5-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 95062258
(2R)-N-(2-chloro-6-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 94009941
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(1-oxophthalazin-2-yl)propanamide
CID 95119018
(2R)-N-(4-fluoro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 95062269
(2S)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]-N-naphthalen-1-ylpropanamide
CID 92902778
N-(4-chlorophenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]butanamide
CID 51345696
N-(4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]butanamide
CID 51345697
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide?
The IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide (CID 95062265) is (2S)-N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide is COc1ccc(-c2cnn([C@@H](C)C(=O)Nc3ccc(OC)c(Cl)c3)c(=O)n2)cc1.
What is the InChIKey of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide?
The InChIKey is CWIOBCRFCWSHGU-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-12(19(26)23-14-6-9-18(29-3)16(21)10-14)25-20(27)24-17(11-22-25)13-4-7-15(28-2)8-5-13/h4-12H,1-3H3,(H,23,26)/t12-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide?
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide has a molecular weight of 414.85 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide is sourced from PubChem (CID 95062265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).