N-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C21H24N4O2S — CID 4022408

IUPACN-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(C)cc1
InChIInChI=1S/C21H24N4O2S/c1-4-25-19(13-22-20(26)17-9-11-18(27-3)12-10-17)23-24-21(25)28-14-16-7-5-15(2)6-8-16/h5-12H,4,13-14H2,1-3H3,(H,22,26)
InChIKeyXIKJUPDQPQIEOI-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.84
Rot. Bonds8

About N-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

N-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 4022408) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID4022408
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(C)cc1
InChIInChI=1S/C21H24N4O2S/c1-4-25-19(13-22-20(26)17-9-11-18(27-3)12-10-17)23-24-21(25)28-14-16-7-5-15(2)6-8-16/h5-12H,4,13-14H2,1-3H3,(H,22,26)
InChIKeyXIKJUPDQPQIEOI-UHFFFAOYSA-N
XLogP3.84
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide with MolForge

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Related Compounds

4-methoxy-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 26358951
N-[[5-[(2S)-butan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 7095949
N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126358241
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4668247
methyl 4-[[2-[[4-ethyl-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3268969
N-[[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 2196822
N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 3288014
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44914340
4-chloro-N-[[5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4012258
N-[(4-butyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
CID 7095950
N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 1304873
N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827452

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 4022408) is N-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(C)cc1.
What is the InChIKey of N-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is XIKJUPDQPQIEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-4-25-19(13-22-20(26)17-9-11-18(27-3)12-10-17)23-24-21(25)28-14-16-7-5-15(2)6-8-16/h5-12H,4,13-14H2,1-3H3,(H,22,26).
What are the key properties of N-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 396.52 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 4022408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).