N-methyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide

C22H26N4OS — CID 42810695

IUPACN-methyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide
SMILESCCCN(C)C(=O)c1ccc(CSc2nnc(C)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H26N4OS/c1-5-14-25(4)21(27)19-10-8-18(9-11-19)15-28-22-24-23-17(3)26(22)20-12-6-16(2)7-13-20/h6-13H,5,14-15H2,1-4H3
InChIKeyJZTSLNSBBNIDFE-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.66
Rot. Bonds7

About N-methyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide

N-methyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide (PubChem CID 42810695) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-methyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide.

Molecular Properties

Compound NameN-methyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide
PubChem CID42810695
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN-methyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide
SMILESCCCN(C)C(=O)c1ccc(CSc2nnc(C)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C22H26N4OS/c1-5-14-25(4)21(27)19-10-8-18(9-11-19)15-28-22-24-23-17(3)26(22)20-12-6-16(2)7-13-20/h6-13H,5,14-15H2,1-4H3
InChIKeyJZTSLNSBBNIDFE-UHFFFAOYSA-N
XLogP4.66
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-[[5-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide
CID 42810986
1-(4-ethylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4809817
4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 24718330
4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 42810470
N-(2-methoxyethyl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810688
4-[[5-(2-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 24718356
N-cyclopropyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810691
4-(4-chlorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126107611
4-(4-fluorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126101237
4-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 46134624
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide
CID 4037714
2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 83283314

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide?
The IUPAC name of N-methyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide (CID 42810695) is N-methyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide.
What is the SMILES notation for N-methyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide?
The canonical SMILES for N-methyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide is CCCN(C)C(=O)c1ccc(CSc2nnc(C)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-methyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide?
The InChIKey is JZTSLNSBBNIDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-5-14-25(4)21(27)19-10-8-18(9-11-19)15-28-22-24-23-17(3)26(22)20-12-6-16(2)7-13-20/h6-13H,5,14-15H2,1-4H3.
What are the key properties of N-methyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide?
N-methyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide has a molecular weight of 394.54 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propylbenzamide is sourced from PubChem (CID 42810695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).