N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide

C21H24N4OS — CID 1314971

IUPACN-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nnc(SCc3c(C)cc(C)cc3C)n2C)cc1
InChIInChI=1S/C21H24N4OS/c1-13-10-14(2)19(15(3)11-13)12-27-21-24-23-20(25(21)5)17-6-8-18(9-7-17)22-16(4)26/h6-11H,12H2,1-5H3,(H,22,26)
InChIKeyFAZXASBCPVIVGY-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.66
Rot. Bonds5

About N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide

N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide (PubChem CID 1314971) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide
PubChem CID1314971
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC NameN-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nnc(SCc3c(C)cc(C)cc3C)n2C)cc1
InChIInChI=1S/C21H24N4OS/c1-13-10-14(2)19(15(3)11-13)12-27-21-24-23-20(25(21)5)17-6-8-18(9-7-17)22-16(4)26/h6-11H,12H2,1-5H3,(H,22,26)
InChIKeyFAZXASBCPVIVGY-UHFFFAOYSA-N
XLogP4.66
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-3-phenylprop-2-enamide
CID 2921241
N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813065
N-[4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 7895458
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2193020
1-[3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
CID 37087153
N-[4-[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
CID 84603954
N-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3192755
N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3445729
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864878
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
N-(2,4-dimethylphenyl)-2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1076945

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide (CID 1314971) is N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2nnc(SCc3c(C)cc(C)cc3C)n2C)cc1.
What is the InChIKey of N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide?
The InChIKey is FAZXASBCPVIVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-13-10-14(2)19(15(3)11-13)12-27-21-24-23-20(25(21)5)17-6-8-18(9-7-17)22-16(4)26/h6-11H,12H2,1-5H3,(H,22,26).
What are the key properties of N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide?
N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide has a molecular weight of 380.52 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-methyl-5-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 1314971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).