2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone

C23H19N5O4S — CID 5223988

IUPAC2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCCOc1ccccc1-n1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cccnc1
InChIInChI=1S/C23H19N5O4S/c1-2-32-21-11-4-3-10-19(21)27-22(17-8-6-12-24-14-17)25-26-23(27)33-15-20(29)16-7-5-9-18(13-16)28(30)31/h3-14H,2,15H2,1H3
InChIKeyWQOJLBBANAMEQF-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.61
Rot. Bonds9

About 2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone

2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (PubChem CID 5223988) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
PubChem CID5223988
Molecular FormulaC23H19N5O4S
Molecular Weight461.50 g/mol
Exact Mass461.12
IUPAC Name2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCCOc1ccccc1-n1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cccnc1
InChIInChI=1S/C23H19N5O4S/c1-2-32-21-11-4-3-10-19(21)27-22(17-8-6-12-24-14-17)25-26-23(27)33-15-20(29)16-7-5-9-18(13-16)28(30)31/h3-14H,2,15H2,1H3
InChIKeyWQOJLBBANAMEQF-UHFFFAOYSA-N
XLogP4.61
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone with MolForge

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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
3-[4-(2-Methoxy-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-propionic acid ethyl ester
CID 651394
1-(4-methoxy-3-nitrophenyl)-2-{[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1234935
N-(2-ethoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 3886974
4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methoxybenzamide
CID 71520429
1-[4-[4-[(5-Cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone
CID 71520544
4-[4-[(5-Cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]benzaldehyde
CID 71520634
1-[2-[4-[(5-Cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone
CID 71521034
1-[3-[4-[(5-Cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]phenyl]ethanone
CID 71521036
4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-methoxybenzamide
CID 71521139
1-[4-[4-[(5-Cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]phenyl]ethanone
CID 71521240

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (CID 5223988) is 2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is CCOc1ccccc1-n1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cccnc1.
What is the InChIKey of 2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The InChIKey is WQOJLBBANAMEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-2-32-21-11-4-3-10-19(21)27-22(17-8-6-12-24-14-17)25-26-23(27)33-15-20(29)16-7-5-9-18(13-16)28(30)31/h3-14H,2,15H2,1H3.
What are the key properties of 2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone has a molecular weight of 461.50 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 5223988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).