3,4-dimethoxy-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide

C21H22N4O4S — CID 3888737

IUPAC3,4-dimethoxy-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2C)cc1OC
InChIInChI=1S/C21H22N4O4S/c1-25-19(12-22-20(27)15-9-10-17(28-2)18(11-15)29-3)23-24-21(25)30-13-16(26)14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,22,27)
InChIKeyIYQARRWSEMUXRR-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.74
Rot. Bonds9

About 3,4-dimethoxy-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide

3,4-dimethoxy-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 3888737) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID3888737
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name3,4-dimethoxy-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2C)cc1OC
InChIInChI=1S/C21H22N4O4S/c1-25-19(12-22-20(27)15-9-10-17(28-2)18(11-15)29-3)23-24-21(25)30-13-16(26)14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,22,27)
InChIKeyIYQARRWSEMUXRR-UHFFFAOYSA-N
XLogP2.74
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-ethyl-5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)methyl]-3,4-dimethoxybenzamide
CID 1262670
4-methoxy-N-({4-methyl-5-[(2-oxo-2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)benzamide
CID 1262740
N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 1262768
methyl 2-((4-methyl-5-((3,4,5-trimethoxybenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159366
N-[(5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 2214578
4-methoxy-N-({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide
CID 2221617
3,4-dimethoxy-N-[(5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 2233251
N-((4-ethyl-5-((2-oxo-2-phenylethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)-4-methoxybenzamide
CID 2243534
2-(4-Allyl-5-benzo[1,3]dioxol-5-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-methoxy-phenyl)-ethanone
CID 2927029
4-methoxy-N-{1-[5-{[2-(4-methoxyphenoxy)ethyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 2972063
N-[2-hydroxy-1-(5-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
CID 2977461
N-[(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
CID 4048413

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide (CID 3888737) is 3,4-dimethoxy-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2C)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is IYQARRWSEMUXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-25-19(12-22-20(27)15-9-10-17(28-2)18(11-15)29-3)23-24-21(25)30-13-16(26)14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,22,27).
What are the key properties of 3,4-dimethoxy-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide?
3,4-dimethoxy-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 426.50 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 3888737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).