2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide

C16H22N4OS — CID 19716482

IUPAC2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCCc1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1CC
InChIInChI=1S/C16H22N4OS/c1-5-14-18-19-16(20(14)6-2)22-10-15(21)17-13-8-11(3)7-12(4)9-13/h7-9H,5-6,10H2,1-4H3,(H,17,21)
InChIKeyIRZFEMDNCFXVNX-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.21
Rot. Bonds6

About 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide

2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 19716482) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
PubChem CID19716482
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCCc1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1CC
InChIInChI=1S/C16H22N4OS/c1-5-14-18-19-16(20(14)6-2)22-10-15(21)17-13-8-11(3)7-12(4)9-13/h7-9H,5-6,10H2,1-4H3,(H,17,21)
InChIKeyIRZFEMDNCFXVNX-UHFFFAOYSA-N
XLogP3.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716372
2-[[5-(benzenesulfonylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 23406456
N-(3-chloro-4-methylphenyl)-2-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]acetamide
CID 3432860
2-[(5-cyclopentyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 17269410
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368837
methyl 3-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 99946273
2-[[5-(2-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 1457386
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4025798
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1144309
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 21013393
2-[5-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126371608
N-(4-bromophenyl)-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8708066

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide (CID 19716482) is 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide is CCc1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1CC.
What is the InChIKey of 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is IRZFEMDNCFXVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-5-14-18-19-16(20(14)6-2)22-10-15(21)17-13-8-11(3)7-12(4)9-13/h7-9H,5-6,10H2,1-4H3,(H,17,21).
What are the key properties of 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 318.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 19716482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).