N-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C26H26N4OS — CID 5201230

IUPACN-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCc1cc(C)cc(NC(=O)C(Sc2nnc(-c3ccccc3C)n2C)c2ccccc2)c1
InChIInChI=1S/C26H26N4OS/c1-17-14-18(2)16-21(15-17)27-25(31)23(20-11-6-5-7-12-20)32-26-29-28-24(30(26)4)22-13-9-8-10-19(22)3/h5-16,23H,1-4H3,(H,27,31)
InChIKeyXWDBWFQHKLJNFH-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.88
Rot. Bonds6

About N-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

N-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 5201230) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID5201230
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC NameN-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCc1cc(C)cc(NC(=O)C(Sc2nnc(-c3ccccc3C)n2C)c2ccccc2)c1
InChIInChI=1S/C26H26N4OS/c1-17-14-18(2)16-21(15-17)27-25(31)23(20-11-6-5-7-12-20)32-26-29-28-24(30(26)4)22-13-9-8-10-19(22)3/h5-16,23H,1-4H3,(H,27,31)
InChIKeyXWDBWFQHKLJNFH-UHFFFAOYSA-N
XLogP5.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide with MolForge

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Related Compounds

2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 112782344
N,N-dimethyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 17429139
N-(3-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 4675162
(2S)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 7897726
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide
CID 41059482
(2R)-N-(3,5-dimethylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 2417834
(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8006384
(2S)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7556278
(2R)-N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7556280
(2S)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 6550766
(2R)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939114
(2S)-N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939111

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 5201230) is N-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is Cc1cc(C)cc(NC(=O)C(Sc2nnc(-c3ccccc3C)n2C)c2ccccc2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is XWDBWFQHKLJNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-17-14-18(2)16-21(15-17)27-25(31)23(20-11-6-5-7-12-20)32-26-29-28-24(30(26)4)22-13-9-8-10-19(22)3/h5-16,23H,1-4H3,(H,27,31).
What are the key properties of N-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
N-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 442.59 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 5201230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).