N-(3,4-diethoxyphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H22N4O3S — CID 8988171

IUPACN-(3,4-diethoxyphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nncn2CC)cc1OCC
InChIInChI=1S/C16H22N4O3S/c1-4-20-11-17-19-16(20)24-10-15(21)18-12-7-8-13(22-5-2)14(9-12)23-6-3/h7-9,11H,4-6,10H2,1-3H3,(H,18,21)
InChIKeyMICICNRMILAUFK-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.83
Rot. Bonds9

About N-(3,4-diethoxyphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3,4-diethoxyphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 8988171) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-(3,4-diethoxyphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-diethoxyphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID8988171
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC NameN-(3,4-diethoxyphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nncn2CC)cc1OCC
InChIInChI=1S/C16H22N4O3S/c1-4-20-11-17-19-16(20)24-10-15(21)18-12-7-8-13(22-5-2)14(9-12)23-6-3/h7-9,11H,4-6,10H2,1-3H3,(H,18,21)
InChIKeyMICICNRMILAUFK-UHFFFAOYSA-N
XLogP2.83
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-diethoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2460546
N-(3,4-diethoxyphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 38377393
N-(3,4-diethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8021977
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 8987618
N-[(3,4-diethoxyphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675451
N-(3,4-diethoxyphenyl)-2-(5H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-3-ylsulfanyl)acetamide
CID 167846360
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 18203573
2-(2,6-dichlorophenyl)sulfanyl-N-(3,4-diethoxyphenyl)acetamide
CID 7466998
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
CID 8987761
2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 8988279
N-(3,4-diethoxyphenyl)-2-(2,4-difluorophenyl)sulfanylacetamide
CID 9046452

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethoxyphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,4-diethoxyphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 8988171) is N-(3,4-diethoxyphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-diethoxyphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,4-diethoxyphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nncn2CC)cc1OCC.
What is the InChIKey of N-(3,4-diethoxyphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is MICICNRMILAUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-4-20-11-17-19-16(20)24-10-15(21)18-12-7-8-13(22-5-2)14(9-12)23-6-3/h7-9,11H,4-6,10H2,1-3H3,(H,18,21).
What are the key properties of N-(3,4-diethoxyphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3,4-diethoxyphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 350.44 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethoxyphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 8988171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).