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

C19H18N4O4S — CID 1251269

IUPAC2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCOc1ccc(Cc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1
InChIInChI=1S/C19H18N4O4S/c1-22-18(10-13-6-8-16(27-2)9-7-13)20-21-19(22)28-12-17(24)14-4-3-5-15(11-14)23(25)26/h3-9,11H,10,12H2,1-2H3
InChIKeyQTSHBPBDALBSLB-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.30
Rot. Bonds8

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

2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (PubChem CID 1251269) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
PubChem CID1251269
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCOc1ccc(Cc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1
InChIInChI=1S/C19H18N4O4S/c1-22-18(10-13-6-8-16(27-2)9-7-13)20-21-19(22)28-12-17(24)14-4-3-5-15(11-14)23(25)26/h3-9,11H,10,12H2,1-2H3
InChIKeyQTSHBPBDALBSLB-UHFFFAOYSA-N
XLogP3.30
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

methyl 3-[({[4-ethyl-5-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 2215171
3-(3,5-Dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 155541462
2-{4-Ethyl-5-[(4-methoxy-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-(4-methoxy-phenyl)-ethanone
CID 647326
1-(4-Methoxy-phenyl)-2-{5-[(4-methoxy-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 654433
2-{[4-allyl-5-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl]thio}-1-(3-nitrophenyl)ethanone
CID 1251266
1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2062299
2-({[5-(4-methoxybenzyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}methyl)-4(3H)-quinazolinone
CID 135478241
4-Benzyl-3-(3,5-dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 155538228
N-(4-methoxyphenyl)-2-{4-methyl-5-[(2-oxo-2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}acetamide
CID 6495557
2-[[5-[(2-Ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1251011
2-[[4-Methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1251550
2-({5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(3-nitrophenyl)ethanone
CID 1254031

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (CID 1251269) is 2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is COc1ccc(Cc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The InChIKey is QTSHBPBDALBSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-22-18(10-13-6-8-16(27-2)9-7-13)20-21-19(22)28-12-17(24)14-4-3-5-15(11-14)23(25)26/h3-9,11H,10,12H2,1-2H3.
What are the key properties of 2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone has a molecular weight of 398.44 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 1251269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).