1-phenyl-5-thiophen-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide

C21H16N8OS — CID 55720490

IUPAC1-phenyl-5-thiophen-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESO=C(NCc1cccnc1-n1cncn1)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C21H16N8OS/c30-21(24-12-15-6-4-10-23-19(15)28-14-22-13-25-28)18-26-20(17-9-5-11-31-17)29(27-18)16-7-2-1-3-8-16/h1-11,13-14H,12H2,(H,24,30)
InChIKeyXSPHHUGVEIDDLP-UHFFFAOYSA-N
MW428.48 g/mol
LogP2.90
Rot. Bonds6

About 1-phenyl-5-thiophen-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide

1-phenyl-5-thiophen-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 55720490) has the molecular formula C21H16N8OS and a molecular weight of 428.48 g/mol. Its IUPAC name is 1-phenyl-5-thiophen-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-phenyl-5-thiophen-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide
PubChem CID55720490
Molecular FormulaC21H16N8OS
Molecular Weight428.48 g/mol
Exact Mass428.12
IUPAC Name1-phenyl-5-thiophen-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESO=C(NCc1cccnc1-n1cncn1)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C21H16N8OS/c30-21(24-12-15-6-4-10-23-19(15)28-14-22-13-25-28)18-26-20(17-9-5-11-31-17)29(27-18)16-7-2-1-3-8-16/h1-11,13-14H,12H2,(H,24,30)
InChIKeyXSPHHUGVEIDDLP-UHFFFAOYSA-N
XLogP2.90
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-thiophen-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-phenyl-5-thiophen-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide (CID 55720490) is 1-phenyl-5-thiophen-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-phenyl-5-thiophen-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-phenyl-5-thiophen-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide is O=C(NCc1cccnc1-n1cncn1)c1nc(-c2cccs2)n(-c2ccccc2)n1.
What is the InChIKey of 1-phenyl-5-thiophen-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is XSPHHUGVEIDDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N8OS/c30-21(24-12-15-6-4-10-23-19(15)28-14-22-13-25-28)18-26-20(17-9-5-11-31-17)29(27-18)16-7-2-1-3-8-16/h1-11,13-14H,12H2,(H,24,30).
What are the key properties of 1-phenyl-5-thiophen-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide?
1-phenyl-5-thiophen-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 428.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-thiophen-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 55720490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).