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

C24H26N6OS — CID 53127800

IUPACN-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cccc(NC(=O)CSc2nnc(-c3cn(C)nc3-c3ccc(C)cc3)n2C)c1
InChIInChI=1S/C24H26N6OS/c1-5-17-7-6-8-19(13-17)25-21(31)15-32-24-27-26-23(30(24)4)20-14-29(3)28-22(20)18-11-9-16(2)10-12-18/h6-14H,5,15H2,1-4H3,(H,25,31)
InChIKeyBHMUGPJWOOVTBN-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.48
Rot. Bonds7

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

N-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 53127800) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID53127800
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC NameN-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1cccc(NC(=O)CSc2nnc(-c3cn(C)nc3-c3ccc(C)cc3)n2C)c1
InChIInChI=1S/C24H26N6OS/c1-5-17-7-6-8-19(13-17)25-21(31)15-32-24-27-26-23(30(24)4)20-14-29(3)28-22(20)18-11-9-16(2)10-12-18/h6-14H,5,15H2,1-4H3,(H,25,31)
InChIKeyBHMUGPJWOOVTBN-UHFFFAOYSA-N
XLogP4.48
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 53127830
N-(3-fluoro-4-methylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127805
N-(3-ethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895363
N-(2,3-dimethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127787
N-benzyl-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127833
ethyl 2-[[2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 53127809
2-[[4-ethyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 53127880
N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(1-methyl-3-phenylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127938
2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 16880226
N-(3-chlorophenyl)-2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880316
N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127836
N-(3,5-dimethoxyphenyl)-2-[[4-ethyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53127750

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 53127800) is N-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1cccc(NC(=O)CSc2nnc(-c3cn(C)nc3-c3ccc(C)cc3)n2C)c1.
What is the InChIKey of N-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BHMUGPJWOOVTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-5-17-7-6-8-19(13-17)25-21(31)15-32-24-27-26-23(30(24)4)20-14-29(3)28-22(20)18-11-9-16(2)10-12-18/h6-14H,5,15H2,1-4H3,(H,25,31).
What are the key properties of N-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 446.58 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 53127800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).