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

C23H25ClN4O3 — CID 136836794

IUPACN-[(2S)-butan-2-yl]-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
SMILESCC[C@H](C)NC(=O)CCc1nnc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]c1=O
InChIInChI=1S/C23H25ClN4O3/c1-3-15(2)25-21(29)13-12-20-23(30)26-22(28-27-20)16-8-10-18(11-9-16)31-14-17-6-4-5-7-19(17)24/h4-11,15H,3,12-14H2,1-2H3,(H,25,29)(H,26,28,30)/t15-/m0/s1
InChIKeyCLHCUALIJWZFME-HNNXBMFYSA-N
MW440.93 g/mol
LogP3.91
Rot. Bonds9

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

N-[(2S)-butan-2-yl]-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide (PubChem CID 136836794) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
PubChem CID136836794
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC NameN-[(2S)-butan-2-yl]-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
SMILESCC[C@H](C)NC(=O)CCc1nnc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]c1=O
InChIInChI=1S/C23H25ClN4O3/c1-3-15(2)25-21(29)13-12-20-23(30)26-22(28-27-20)16-8-10-18(11-9-16)31-14-17-6-4-5-7-19(17)24/h4-11,15H,3,12-14H2,1-2H3,(H,25,29)(H,26,28,30)/t15-/m0/s1
InChIKeyCLHCUALIJWZFME-HNNXBMFYSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methylpropyl)propanamide
CID 135859136
3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135859138
N-[(2R)-butan-2-yl]-3-[3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 136836997
N-butan-2-yl-3-[3-(4-but-3-enoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868375
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-(4-butan-2-yloxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 135868335
3-[3-(3-chloro-4-methylphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(1-phenylethyl)propanamide
CID 135872250
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135859133
N-(cyclopropylmethyl)-3-[3-(4-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135859059
3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(cyclohexylmethyl)propanamide
CID 136836822
3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 136836820

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The IUPAC name of N-[(2S)-butan-2-yl]-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide (CID 136836794) is N-[(2S)-butan-2-yl]-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide is CC[C@H](C)NC(=O)CCc1nnc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]c1=O.
What is the InChIKey of N-[(2S)-butan-2-yl]-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
The InChIKey is CLHCUALIJWZFME-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-3-15(2)25-21(29)13-12-20-23(30)26-22(28-27-20)16-8-10-18(11-9-16)31-14-17-6-4-5-7-19(17)24/h4-11,15H,3,12-14H2,1-2H3,(H,25,29)(H,26,28,30)/t15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide?
N-[(2S)-butan-2-yl]-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide has a molecular weight of 440.93 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide is sourced from PubChem (CID 136836794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).