2-[[4-(2-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

C22H21N5O3S — CID 650326

IUPAC2-[[4-(2-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOc1ccccc1-n1c(SCC(=O)NCc2ccco2)nnc1-c1ccncc1
InChIInChI=1S/C22H21N5O3S/c1-2-29-19-8-4-3-7-18(19)27-21(16-9-11-23-12-10-16)25-26-22(27)31-15-20(28)24-14-17-6-5-13-30-17/h3-13H,2,14-15H2,1H3,(H,24,28)
InChIKeyAGJQGLWPNMZRCX-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.73
Rot. Bonds9

About 2-[[4-(2-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[[4-(2-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 650326) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[[4-(2-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID650326
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name2-[[4-(2-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOc1ccccc1-n1c(SCC(=O)NCc2ccco2)nnc1-c1ccncc1
InChIInChI=1S/C22H21N5O3S/c1-2-29-19-8-4-3-7-18(19)27-21(16-9-11-23-12-10-16)25-26-22(27)31-15-20(28)24-14-17-6-5-13-30-17/h3-13H,2,14-15H2,1H3,(H,24,28)
InChIKeyAGJQGLWPNMZRCX-UHFFFAOYSA-N
XLogP3.73
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-{[4-(furan-2-ylmethyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
CID 662283
2-{[4-(2-furylmethyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1242286
2-((5-(2-Furyl)-4-ME-4H-1,2,4-triazol-3-YL)thio)-N-(4-methoxyphenyl)acetamide
CID 645315
2-((4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 662101
N-(4-(Benzyloxy)PH)-2-((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662233
2-((4-Ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methoxyphenyl)acetamide
CID 3149095
2-[[4-(4-Fluorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio]-N-(2-furanylmethyl)acetamide
CID 1080944
2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)-N-(furan-2-ylmethyl)acetamide
CID 686615
2-(5-Furan-2-yl-4-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-methyl-acetamide
CID 855346
2-[4-(2,3-Dimethyl-phenyl)-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 855347
2-[4-(2,5-Dimethyl-phenyl)-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 855348
2-{[4-(furan-2-ylmethyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 938470

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[4-(2-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 650326) is 2-[[4-(2-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[4-(2-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[4-(2-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is CCOc1ccccc1-n1c(SCC(=O)NCc2ccco2)nnc1-c1ccncc1.
What is the InChIKey of 2-[[4-(2-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is AGJQGLWPNMZRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-2-29-19-8-4-3-7-18(19)27-21(16-9-11-23-12-10-16)25-26-22(27)31-15-20(28)24-14-17-6-5-13-30-17/h3-13H,2,14-15H2,1H3,(H,24,28).
What are the key properties of 2-[[4-(2-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[4-(2-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 435.51 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 650326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).