N-(5-chloro-2-methoxyphenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide

C23H21ClN6O5 — CID 53005645

IUPACN-(5-chloro-2-methoxyphenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCCn1c(=O)c(-c2noc(CCC(=O)Nc3cc(Cl)ccc3OC)n2)nn(-c2ccccc2)c1=O
InChIInChI=1S/C23H21ClN6O5/c1-3-29-22(32)20(27-30(23(29)33)15-7-5-4-6-8-15)21-26-19(35-28-21)12-11-18(31)25-16-13-14(24)9-10-17(16)34-2/h4-10,13H,3,11-12H2,1-2H3,(H,25,31)
InChIKeyJICQNOYJOIYEGF-UHFFFAOYSA-N
MW496.91 g/mol
LogP2.70
Rot. Bonds8

About N-(5-chloro-2-methoxyphenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide

N-(5-chloro-2-methoxyphenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 53005645) has the molecular formula C23H21ClN6O5 and a molecular weight of 496.91 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID53005645
Molecular FormulaC23H21ClN6O5
Molecular Weight496.91 g/mol
Exact Mass496.13
IUPAC NameN-(5-chloro-2-methoxyphenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCCn1c(=O)c(-c2noc(CCC(=O)Nc3cc(Cl)ccc3OC)n2)nn(-c2ccccc2)c1=O
InChIInChI=1S/C23H21ClN6O5/c1-3-29-22(32)20(27-30(23(29)33)15-7-5-4-6-8-15)21-26-19(35-28-21)12-11-18(31)25-16-13-14(24)9-10-17(16)34-2/h4-10,13H,3,11-12H2,1-2H3,(H,25,31)
InChIKeyJICQNOYJOIYEGF-UHFFFAOYSA-N
XLogP2.70
TPSA134.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.91
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2-ethylphenyl)propanamide
CID 53063595
N-(2,4-difluorophenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 53005644
3-[3-[2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,4-difluorophenyl)propanamide
CID 53063573
N-(2-ethylphenyl)-3-[3-(4-methyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 53026766
N-(2-fluorophenyl)-3-[3-(4-methyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 53005657
3-[3-[4-ethyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(4-methyl-2-pyridinyl)propanamide
CID 53063485
N-(5-chloro-2-methoxyphenyl)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760642
3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,3-dimethylphenyl)propanamide
CID 53063563
N-(5-chloro-2-methoxyphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31066407
3-[3-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)propanamide
CID 53026851
N-(2-chloro-4-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]propanamide
CID 53005673
3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide
CID 53063567

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide (CID 53005645) is N-(5-chloro-2-methoxyphenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide is CCn1c(=O)c(-c2noc(CCC(=O)Nc3cc(Cl)ccc3OC)n2)nn(-c2ccccc2)c1=O.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is JICQNOYJOIYEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O5/c1-3-29-22(32)20(27-30(23(29)33)15-7-5-4-6-8-15)21-26-19(35-28-21)12-11-18(31)25-16-13-14(24)9-10-17(16)34-2/h4-10,13H,3,11-12H2,1-2H3,(H,25,31).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide?
N-(5-chloro-2-methoxyphenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 496.91 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-3-[3-(4-ethyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 53005645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).