N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C28H26N6OS — CID 34398137

IUPACN-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(-c4ccccc4)n3-c3ccccc3)c2C)cc1
InChIInChI=1S/C28H26N6OS/c1-19-14-16-24(17-15-19)34-21(3)26(20(2)32-34)29-25(35)18-36-28-31-30-27(22-10-6-4-7-11-22)33(28)23-12-8-5-9-13-23/h4-17H,18H2,1-3H3,(H,29,35)
InChIKeyUMIIJWCUVREIJU-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.78
Rot. Bonds7

About N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 34398137) has the molecular formula C28H26N6OS and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID34398137
Molecular FormulaC28H26N6OS
Molecular Weight494.62 g/mol
Exact Mass494.19
IUPAC NameN-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(-c4ccccc4)n3-c3ccccc3)c2C)cc1
InChIInChI=1S/C28H26N6OS/c1-19-14-16-24(17-15-19)34-21(3)26(20(2)32-34)29-25(35)18-36-28-31-30-27(22-10-6-4-7-11-22)33(28)23-12-8-5-9-13-23/h4-17H,18H2,1-3H3,(H,29,35)
InChIKeyUMIIJWCUVREIJU-UHFFFAOYSA-N
XLogP5.78
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 30051226
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 16528207
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 41224861
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156974
N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040936
N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126106648
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-phenylsulfanylacetamide
CID 78762299
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 51135523
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 3371121
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2045262
N-(3-bromophenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4257607
2-benzhydrylsulfanyl-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 24659414

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 34398137) is N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(-c4ccccc4)n3-c3ccccc3)c2C)cc1.
What is the InChIKey of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is UMIIJWCUVREIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6OS/c1-19-14-16-24(17-15-19)34-21(3)26(20(2)32-34)29-25(35)18-36-28-31-30-27(22-10-6-4-7-11-22)33(28)23-12-8-5-9-13-23/h4-17H,18H2,1-3H3,(H,29,35).
What are the key properties of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 494.62 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 34398137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).