[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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Related Compounds

Furan-2-yl-[5-(furan-2-ylmethylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]methanone
CID 4580065
2-[2-(4-Furan-2-ylmethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
CID 654751
Ethyl 2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2544502
{2-[2-(4-Furan-2-ylmethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-thiazol-4-yl}-acetic acid ethyl ester
CID 3177765
N-{3-[3-(2-Thienylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}-2-furamide
CID 44390169
Furan-2-ylmethyl-[(1-phenethyl-1H-tetrazol-5-yl)-pyridin-2-yl-methyl]-thiophen-2-ylmethyl-amine
CID 650607
3-(2-furyl)-1-(3-pyridinylcarbonyl)-1H-1,2,4-triazol-5-amine
CID 970007
2-(4-Furan-2-ylmethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 1733898
N-(2-furylmethyl)-3-(3-pyridinyl)-1-(2-thienylcarbonyl)-1H-1,2,4-triazol-5-amine
CID 2979683
2-[2-(4-Furan-2-ylmethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 3167772
5-Acetyl-2-[2-(4-furan-2-ylmethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4-methyl-thiophene-3-carboxylic acid ethyl ester
CID 3167773
[5-(Benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
CID 4530751

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).