N-[[4-ethyl-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide

C22H25N5O3S — CID 126162398

IUPACN-[[4-ethyl-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
SMILESCCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2cccc(OC)c2)c1=S
InChIInChI=1S/C22H25N5O3S/c1-4-26-19(13-23-21(29)18-11-6-5-8-15(18)2)25-27(22(26)31)14-20(28)24-16-9-7-10-17(12-16)30-3/h5-12H,4,13-14H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyRUHSRZLZQYVZBR-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.32
Rot. Bonds8

About N-[[4-ethyl-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide

N-[[4-ethyl-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (PubChem CID 126162398) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[[4-ethyl-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-ethyl-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
PubChem CID126162398
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[[4-ethyl-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
SMILESCCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2cccc(OC)c2)c1=S
InChIInChI=1S/C22H25N5O3S/c1-4-26-19(13-23-21(29)18-11-6-5-8-15(18)2)25-27(22(26)31)14-20(28)24-16-9-7-10-17(12-16)30-3/h5-12H,4,13-14H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyRUHSRZLZQYVZBR-UHFFFAOYSA-N
XLogP3.32
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-ethyl-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126162379
N-[[4-ethyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126182525
N-[[4-ethyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126157274
N-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylbenzamide
CID 2234244
2-bromo-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2220029
N-[2-[(3-methoxyphenyl)carbamoyl]phenyl]-2-methylbenzamide
CID 51154926
2-(2,5-dimethylpyrrol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 21383169
2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 126068540
N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906587
N-[[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-2-methylbenzamide
CID 17029360
N-(3-methoxyphenyl)-2-(3-methyl-2-oxoquinolin-1-yl)acetamide
CID 110680381
N-[[1-(2-anilino-2-oxoethyl)benzimidazol-2-yl]methyl]-2-methylbenzamide
CID 17029353

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[4-ethyl-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (CID 126162398) is N-[[4-ethyl-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[4-ethyl-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[4-ethyl-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2cccc(OC)c2)c1=S.
What is the InChIKey of N-[[4-ethyl-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
The InChIKey is RUHSRZLZQYVZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-4-26-19(13-23-21(29)18-11-6-5-8-15(18)2)25-27(22(26)31)14-20(28)24-16-9-7-10-17(12-16)30-3/h5-12H,4,13-14H2,1-3H3,(H,23,29)(H,24,28).
What are the key properties of N-[[4-ethyl-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?
N-[[4-ethyl-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide has a molecular weight of 439.54 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-1-[2-(3-methoxyanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 126162398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).