N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide

C23H25N5O3S — CID 135969602

IUPACN-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
SMILESCCc1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C23H25N5O3S/c1-4-15-9-11-16(12-10-15)24-19(29)13-32-23-26-22(31)20(27-28-23)17-7-5-6-8-18(17)25-21(30)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,24,29)(H,25,30)(H,26,28,31)
InChIKeyNZHOPVSLWKHUTI-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.72
Rot. Bonds8

About N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide

N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide (PubChem CID 135969602) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
PubChem CID135969602
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
SMILESCCc1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C23H25N5O3S/c1-4-15-9-11-16(12-10-15)24-19(29)13-32-23-26-22(31)20(27-28-23)17-7-5-6-8-18(17)25-21(30)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,24,29)(H,25,30)(H,26,28,31)
InChIKeyNZHOPVSLWKHUTI-UHFFFAOYSA-N
XLogP3.72
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 135969606
2-methyl-N-[2-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
CID 135969591
(2R)-N-(4-ethylphenyl)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]butanamide
CID 136919244
N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
CID 135969857
2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135969848
2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 135969820
(2S)-2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)propanamide
CID 136777251
N-[4-methyl-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide
CID 135969698
N-(9,10-dioxoanthracen-2-yl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996901
2-[[6-[2-[acetyl(ethyl)amino]phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 135732831
N-[2-[3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 136777244
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 135690523

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide (CID 135969602) is N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide is CCc1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)cc1.
What is the InChIKey of N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide?
The InChIKey is NZHOPVSLWKHUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-4-15-9-11-16(12-10-15)24-19(29)13-32-23-26-22(31)20(27-28-23)17-7-5-6-8-18(17)25-21(30)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,24,29)(H,25,30)(H,26,28,31).
What are the key properties of N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide?
N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide has a molecular weight of 451.55 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 135969602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).