1-(2,2-diethoxyethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-4-yl]triazole-4-carboxamide

C15H19N7O3S — CID 71909020

IUPAC1-(2,2-diethoxyethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-4-yl]triazole-4-carboxamide
SMILESCCOC(Cn1cc(C(=O)Nc2cnn(-c3nccs3)c2)nn1)OCC
InChIInChI=1S/C15H19N7O3S/c1-3-24-13(25-4-2)10-21-9-12(19-20-21)14(23)18-11-7-17-22(8-11)15-16-5-6-26-15/h5-9,13H,3-4,10H2,1-2H3,(H,18,23)
InChIKeyCUJUEQBYZQWAIF-UHFFFAOYSA-N
MW377.43 g/mol
LogP1.57
Rot. Bonds9

About 1-(2,2-diethoxyethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-4-yl]triazole-4-carboxamide

1-(2,2-diethoxyethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-4-yl]triazole-4-carboxamide (PubChem CID 71909020) has the molecular formula C15H19N7O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-4-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-4-yl]triazole-4-carboxamide
PubChem CID71909020
Molecular FormulaC15H19N7O3S
Molecular Weight377.43 g/mol
Exact Mass377.13
IUPAC Name1-(2,2-diethoxyethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-4-yl]triazole-4-carboxamide
SMILESCCOC(Cn1cc(C(=O)Nc2cnn(-c3nccs3)c2)nn1)OCC
InChIInChI=1S/C15H19N7O3S/c1-3-24-13(25-4-2)10-21-9-12(19-20-21)14(23)18-11-7-17-22(8-11)15-16-5-6-26-15/h5-9,13H,3-4,10H2,1-2H3,(H,18,23)
InChIKeyCUJUEQBYZQWAIF-UHFFFAOYSA-N
XLogP1.57
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-4-yl]triazole-4-carboxamide?
The IUPAC name of 1-(2,2-diethoxyethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-4-yl]triazole-4-carboxamide (CID 71909020) is 1-(2,2-diethoxyethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-4-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-4-yl]triazole-4-carboxamide?
The canonical SMILES for 1-(2,2-diethoxyethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-4-yl]triazole-4-carboxamide is CCOC(Cn1cc(C(=O)Nc2cnn(-c3nccs3)c2)nn1)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-4-yl]triazole-4-carboxamide?
The InChIKey is CUJUEQBYZQWAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O3S/c1-3-24-13(25-4-2)10-21-9-12(19-20-21)14(23)18-11-7-17-22(8-11)15-16-5-6-26-15/h5-9,13H,3-4,10H2,1-2H3,(H,18,23).
What are the key properties of 1-(2,2-diethoxyethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-4-yl]triazole-4-carboxamide?
1-(2,2-diethoxyethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-4-yl]triazole-4-carboxamide has a molecular weight of 377.43 g/mol, XLogP of 1.57, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-4-yl]triazole-4-carboxamide is sourced from PubChem (CID 71909020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).