N-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide

C20H20N4O2S — CID 40583585

IUPACN-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)CSc2nncn2-c2ccc(C)cc2C)cc1
InChIInChI=1S/C20H20N4O2S/c1-13-4-9-18(14(2)10-13)24-12-21-23-20(24)27-11-19(26)16-5-7-17(8-6-16)22-15(3)25/h4-10,12H,11H2,1-3H3,(H,22,25)
InChIKeyPCBMTZHMGYQTQQ-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.82
Rot. Bonds6

About N-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide

N-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide (PubChem CID 40583585) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
PubChem CID40583585
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC NameN-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)CSc2nncn2-c2ccc(C)cc2C)cc1
InChIInChI=1S/C20H20N4O2S/c1-13-4-9-18(14(2)10-13)24-12-21-23-20(24)27-11-19(26)16-5-7-17(8-6-16)22-15(3)25/h4-10,12H,11H2,1-3H3,(H,22,25)
InChIKeyPCBMTZHMGYQTQQ-UHFFFAOYSA-N
XLogP3.82
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 40583843
N-(2,6-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583799
N-[4-[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 9457444
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583448
4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole
CID 78765150
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 31652043
N-(2,6-dichlorophenyl)-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40583887
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 40583457
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 31679937
2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 40583670
1-(3,4-dimethylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 27270285
N-cycloheptyl-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51140768

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide (CID 40583585) is N-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)CSc2nncn2-c2ccc(C)cc2C)cc1.
What is the InChIKey of N-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide?
The InChIKey is PCBMTZHMGYQTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-13-4-9-18(14(2)10-13)24-12-21-23-20(24)27-11-19(26)16-5-7-17(8-6-16)22-15(3)25/h4-10,12H,11H2,1-3H3,(H,22,25).
What are the key properties of N-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide?
N-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide has a molecular weight of 380.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide is sourced from PubChem (CID 40583585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).