[3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone

C17H13N5O2S — CID 2981331

IUPAC[3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)n1nc(-c2ccco2)nc1NCc1cccs1
InChIInChI=1S/C17H13N5O2S/c23-16(12-4-1-7-18-10-12)22-17(19-11-13-5-3-9-25-13)20-15(21-22)14-6-2-8-24-14/h1-10H,11H2,(H,19,20,21)
InChIKeyTXWBMUBXCIYFDD-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.30
Rot. Bonds5

About [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone

[3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone (PubChem CID 2981331) has the molecular formula C17H13N5O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
PubChem CID2981331
Molecular FormulaC17H13N5O2S
Molecular Weight351.39 g/mol
Exact Mass351.08
IUPAC Name[3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)n1nc(-c2ccco2)nc1NCc1cccs1
InChIInChI=1S/C17H13N5O2S/c23-16(12-4-1-7-18-10-12)22-17(19-11-13-5-3-9-25-13)20-15(21-22)14-6-2-8-24-14/h1-10H,11H2,(H,19,20,21)
InChIKeyTXWBMUBXCIYFDD-UHFFFAOYSA-N
XLogP3.30
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone (CID 2981331) is [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)n1nc(-c2ccco2)nc1NCc1cccs1.
What is the InChIKey of [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone?
The InChIKey is TXWBMUBXCIYFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S/c23-16(12-4-1-7-18-10-12)22-17(19-11-13-5-3-9-25-13)20-15(21-22)14-6-2-8-24-14/h1-10H,11H2,(H,19,20,21).
What are the key properties of [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone?
[3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone has a molecular weight of 351.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-yl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 2981331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).