3,4,5-triethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide

C16H21N5O4S — CID 5228490

IUPAC3,4,5-triethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nn2cnnc2)cc(OCC)c1OCC
InChIInChI=1S/C16H21N5O4S/c1-4-23-12-7-11(8-13(24-5-2)14(12)25-6-3)15(22)19-16(26)20-21-9-17-18-10-21/h7-10H,4-6H2,1-3H3,(H2,19,20,22,26)
InChIKeyOLDXJYTWKDLGGZ-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.73
Rot. Bonds8

About 3,4,5-triethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide

3,4,5-triethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide (PubChem CID 5228490) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide
PubChem CID5228490
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC Name3,4,5-triethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide
SMILESCCOc1cc(C(=O)NC(=S)Nn2cnnc2)cc(OCC)c1OCC
InChIInChI=1S/C16H21N5O4S/c1-4-23-12-7-11(8-13(24-5-2)14(12)25-6-3)15(22)19-16(26)20-21-9-17-18-10-21/h7-10H,4-6H2,1-3H3,(H2,19,20,22,26)
InChIKeyOLDXJYTWKDLGGZ-UHFFFAOYSA-N
XLogP1.73
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,4,5-triethoxy-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 888323
3,4-diethoxy-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 3156035
2,3-dimethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide
CID 4027510
3,4,5-trimethoxy-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 2787311
N-(1-ethyl(1,2,3,4-tetraazol-5-yl))(3,4,5-trimethoxyphenyl)carboxamide
CID 925621
3,5-dimethoxy-N-(1H-1,2,4-triazol-3-yl)benzamide
CID 702927
3,4,5-triethoxy-N-(1,2,4-triazol-4-yl)benzamide
CID 2315619
2,4,5-trimethoxy-N-4H-1,2,4-triazol-3-ylbenzamide
CID 912398
3,4,5-trimethoxy-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide
CID 13588887
N-(5,6-dihydrothiazolo[2,3-c][1,2,4]triazol-3-yl)-3,4,5-triethoxybenzamide
CID 16031369
3,4,5-Triethoxy-N-{5H,6H,7H-[1,2,4]triazolo[3,4-B][1,3]thiazin-3-YL}benzamide
CID 22582998
3,4,5-triethoxy-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 784189

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide?
The IUPAC name of 3,4,5-triethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide (CID 5228490) is 3,4,5-triethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide is CCOc1cc(C(=O)NC(=S)Nn2cnnc2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide?
The InChIKey is OLDXJYTWKDLGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-4-23-12-7-11(8-13(24-5-2)14(12)25-6-3)15(22)19-16(26)20-21-9-17-18-10-21/h7-10H,4-6H2,1-3H3,(H2,19,20,22,26).
What are the key properties of 3,4,5-triethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide?
3,4,5-triethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide has a molecular weight of 379.44 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide is sourced from PubChem (CID 5228490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).