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

C20H20N4O2S — CID 1262033

IUPAC3-methyl-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1cccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2C)c1
InChIInChI=1S/C20H20N4O2S/c1-14-7-6-10-16(11-14)19(26)21-12-18-22-23-20(24(18)2)27-13-17(25)15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3,(H,21,26)
InChIKeyHZAWEGTUXUPFRQ-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.03
Rot. Bonds7

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

3-methyl-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 1262033) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-methyl-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID1262033
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name3-methyl-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1cccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2C)c1
InChIInChI=1S/C20H20N4O2S/c1-14-7-6-10-16(11-14)19(26)21-12-18-22-23-20(24(18)2)27-13-17(25)15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3,(H,21,26)
InChIKeyHZAWEGTUXUPFRQ-UHFFFAOYSA-N
XLogP3.03
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 2937644
N-[[5-[2-(4-methoxy-2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 6500890
methyl 2-[[2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4266155
N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126361735
3-methoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 23763963
N-[[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126168835
N-[[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126359395
N-[[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 3283738
2-fluoro-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5052899
N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4618864
N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126359355
4-butoxy-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913995

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 3-methyl-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide (CID 1262033) is 3-methyl-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-methyl-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-methyl-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide is Cc1cccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2C)c1.
What is the InChIKey of 3-methyl-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is HZAWEGTUXUPFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-14-7-6-10-16(11-14)19(26)21-12-18-22-23-20(24(18)2)27-13-17(25)15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3,(H,21,26).
What are the key properties of 3-methyl-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide?
3-methyl-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 380.47 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 1262033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).