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

C18H14Cl2N4O2 — CID 92902730

IUPAC(2S)-N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1)n1ncc(-c2ccc(Cl)cc2)nc1=O
InChIInChI=1S/C18H14Cl2N4O2/c1-11(17(25)22-15-8-6-14(20)7-9-15)24-18(26)23-16(10-21-24)12-2-4-13(19)5-3-12/h2-11H,1H3,(H,22,25)/t11-/m0/s1
InChIKeyNRIITNNZLJTRNE-NSHDSACASA-N
MW389.24 g/mol
LogP3.81
Rot. Bonds4

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

(2S)-N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide (PubChem CID 92902730) has the molecular formula C18H14Cl2N4O2 and a molecular weight of 389.24 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
PubChem CID92902730
Molecular FormulaC18H14Cl2N4O2
Molecular Weight389.24 g/mol
Exact Mass388.05
IUPAC Name(2S)-N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)cc1)n1ncc(-c2ccc(Cl)cc2)nc1=O
InChIInChI=1S/C18H14Cl2N4O2/c1-11(17(25)22-15-8-6-14(20)7-9-15)24-18(26)23-16(10-21-24)12-2-4-13(19)5-3-12/h2-11H,1H3,(H,22,25)/t11-/m0/s1
InChIKeyNRIITNNZLJTRNE-NSHDSACASA-N
XLogP3.81
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]-N-phenylpropanamide
CID 50752258
(2S)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]-N-(2,3-dimethylphenyl)propanamide
CID 92902750
N-(4-fluorophenyl)-2-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)propanamide
CID 53048288
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 95062265
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)-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
N-(4-chlorophenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]butanamide
CID 51345696
(2R)-N-(4-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 95062263
(2S)-N-(5-chloro-2-methylphenyl)-2-[5-(4-methoxyphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 95062258
(2R)-N-(2-fluorophenyl)-2-[5-(4-methylphenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 92902701

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide (CID 92902730) is (2S)-N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide is C[C@@H](C(=O)Nc1ccc(Cl)cc1)n1ncc(-c2ccc(Cl)cc2)nc1=O.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide?
The InChIKey is NRIITNNZLJTRNE-NSHDSACASA-N. The full InChI is InChI=1S/C18H14Cl2N4O2/c1-11(17(25)22-15-8-6-14(20)7-9-15)24-18(26)23-16(10-21-24)12-2-4-13(19)5-3-12/h2-11H,1H3,(H,22,25)/t11-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide?
(2S)-N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide has a molecular weight of 389.24 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide is sourced from PubChem (CID 92902730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).