2-(2H-triazol-4-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide

C13H16N4O4S — CID 15944435

IUPAC2-(2H-triazol-4-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2cn[nH]n2)cc(OC)c1OC
InChIInChI=1S/C13H16N4O4S/c1-19-9-4-8(5-10(20-2)13(9)21-3)15-11(18)7-22-12-6-14-17-16-12/h4-6H,7H2,1-3H3,(H,15,18)(H,14,16,17)
InChIKeyFZILATGXMAFBIK-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.56
Rot. Bonds7

About 2-(2H-triazol-4-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide

2-(2H-triazol-4-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 15944435) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-(2H-triazol-4-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(2H-triazol-4-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID15944435
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name2-(2H-triazol-4-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2cn[nH]n2)cc(OC)c1OC
InChIInChI=1S/C13H16N4O4S/c1-19-9-4-8(5-10(20-2)13(9)21-3)15-11(18)7-22-12-6-14-17-16-12/h4-6H,7H2,1-3H3,(H,15,18)(H,14,16,17)
InChIKeyFZILATGXMAFBIK-UHFFFAOYSA-N
XLogP1.56
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-Dimethoxy-phenyl)-2-(3H-[1,2,3]triazol-4-ylsulfanyl)-acetamide
CID 6460240
N-(3,4-Dimethoxy-phenyl)-2-(3H-[1,2,3]triazol-4-ylsulfanyl)-acetamide
CID 6460661
2-(1H-1,2,3-triazol-5-ylthio)-N-(4-methoxyphenyl)acetamide
CID 6492802
N-(1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6458283
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6461176
2-(1H-1,2,3-triazol-5-ylthio)-N-(3-methoxyphenyl)acetamide
CID 6492803
N-(4-butoxyphenyl)-2-(1H-1,2,3-triazol-5-ylsulfanyl)acetamide
CID 16476855
N-(2,4-dimethoxyphenyl)-N'-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]malonamide
CID 50952018
2-(5-methyltriazol-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 84431146
N-(3,4,5-trimethoxyphenyl)-2H-triazole-4-carboxamide
CID 112729770
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide
CID 121585960
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2H-triazol-4-ylsulfanyl)propanamide
CID 129471129

Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazol-4-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-(2H-triazol-4-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide (CID 15944435) is 2-(2H-triazol-4-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(2H-triazol-4-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-(2H-triazol-4-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2cn[nH]n2)cc(OC)c1OC.
What is the InChIKey of 2-(2H-triazol-4-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is FZILATGXMAFBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-19-9-4-8(5-10(20-2)13(9)21-3)15-11(18)7-22-12-6-14-17-16-12/h4-6H,7H2,1-3H3,(H,15,18)(H,14,16,17).
What are the key properties of 2-(2H-triazol-4-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide?
2-(2H-triazol-4-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 324.36 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazol-4-ylsulfanyl)-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 15944435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).