3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide

C23H25ClN4O3 — CID 135859136

IUPAC3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)CCc1nnc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]c1=O
InChIInChI=1S/C23H25ClN4O3/c1-15(2)13-25-21(29)12-11-20-23(30)26-22(28-27-20)16-7-9-18(10-8-16)31-14-17-5-3-4-6-19(17)24/h3-10,15H,11-14H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyIGMNOUMZUSWYNO-UHFFFAOYSA-N
MW440.93 g/mol
LogP3.77
Rot. Bonds9

About 3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide

3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide (PubChem CID 135859136) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is 3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide
PubChem CID135859136
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)CCc1nnc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]c1=O
InChIInChI=1S/C23H25ClN4O3/c1-15(2)13-25-21(29)12-11-20-23(30)26-22(28-27-20)16-7-9-18(10-8-16)31-14-17-5-3-4-6-19(17)24/h3-10,15H,11-14H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyIGMNOUMZUSWYNO-UHFFFAOYSA-N
XLogP3.77
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 136836794
3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135859138
3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 135859142
6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one
CID 135868313
3-[3-(3-methoxy-4-phenylmethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide
CID 135859298
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 135871767
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135859133
3-[3-(4-butan-2-yloxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 135868335
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 135868306
3-[3-[4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 135871833
N-(cyclopropylmethyl)-3-[3-(4-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859059
3-[3-[4-(2-ethoxyethoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135871789

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide?
The IUPAC name of 3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide (CID 135859136) is 3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)CCc1nnc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]c1=O.
What is the InChIKey of 3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide?
The InChIKey is IGMNOUMZUSWYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-15(2)13-25-21(29)12-11-20-23(30)26-22(28-27-20)16-7-9-18(10-8-16)31-14-17-5-3-4-6-19(17)24/h3-10,15H,11-14H2,1-2H3,(H,25,29)(H,26,28,30).
What are the key properties of 3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide?
3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide has a molecular weight of 440.93 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 135859136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).