N-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C23H28N4O2S — CID 23934052

IUPACN-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCCC(C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(C)c1C
InChIInChI=1S/C23H28N4O2S/c1-6-16(3)30-23-26-25-21(27(23)20-9-7-8-15(2)17(20)4)14-24-22(28)18-10-12-19(29-5)13-11-18/h7-13,16H,6,14H2,1-5H3,(H,24,28)
InChIKeyWHHVBZNFNPHMBL-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.71
Rot. Bonds8

About N-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

N-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 23934052) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID23934052
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCCC(C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(C)c1C
InChIInChI=1S/C23H28N4O2S/c1-6-16(3)30-23-26-25-21(27(23)20-9-7-8-15(2)17(20)4)14-24-22(28)18-10-12-19(29-5)13-11-18/h7-13,16H,6,14H2,1-5H3,(H,24,28)
InChIKeyWHHVBZNFNPHMBL-UHFFFAOYSA-N
XLogP4.71
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide with MolForge

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Related Compounds

N-[[5-[(2R)-butan-2-yl]sulfanyl-4-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 41048602
N-[[4-(2,3-dimethylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 7085582
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827314
N-[[4-(2,3-dimethylphenyl)-5-[(5-methyl-1,2-oxazol-3-yl)sulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 23796730
N-[[5-[(2S)-butan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 7095949
N-[[4-(3-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827351
N-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 40999046
N-[[4-(2,3-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
CID 44912537
4-methoxy-N-[[4-phenyl-5-(1-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914338
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827446
N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 3516409
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164

Frequently Asked Questions

What is the IUPAC name of N-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 23934052) is N-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is CCC(C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(C)c1C.
What is the InChIKey of N-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is WHHVBZNFNPHMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-6-16(3)30-23-26-25-21(27(23)20-9-7-8-15(2)17(20)4)14-24-22(28)18-10-12-19(29-5)13-11-18/h7-13,16H,6,14H2,1-5H3,(H,24,28).
What are the key properties of N-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 424.57 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-butan-2-ylsulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 23934052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).