5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide

C18H20N6O3S — CID 15990739

IUPAC5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
SMILESCCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2cccs2)c1N
InChIInChI=1S/C18H20N6O3S/c1-2-27-14-8-4-3-7-13(14)21-15(25)11-24-17(19)16(22-23-24)18(26)20-10-12-6-5-9-28-12/h3-9H,2,10-11,19H2,1H3,(H,20,26)(H,21,25)
InChIKeyXXUALBYYGUWPDX-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.89
Rot. Bonds8

About 5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide

5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide (PubChem CID 15990739) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
PubChem CID15990739
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
SMILESCCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2cccs2)c1N
InChIInChI=1S/C18H20N6O3S/c1-2-27-14-8-4-3-7-13(14)21-15(25)11-24-17(19)16(22-23-24)18(26)20-10-12-6-5-9-28-12/h3-9H,2,10-11,19H2,1H3,(H,20,26)(H,21,25)
InChIKeyXXUALBYYGUWPDX-UHFFFAOYSA-N
XLogP1.89
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide (CID 15990739) is 5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide is CCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2cccs2)c1N.
What is the InChIKey of 5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is XXUALBYYGUWPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-2-27-14-8-4-3-7-13(14)21-15(25)11-24-17(19)16(22-23-24)18(26)20-10-12-6-5-9-28-12/h3-9H,2,10-11,19H2,1H3,(H,20,26)(H,21,25).
What are the key properties of 5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide?
5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 15990739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).