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

C19H18N4O3S — CID 3458661

IUPAC2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cccc(C)c1
InChIInChI=1S/C19H18N4O3S/c1-3-22-18(15-8-4-6-13(2)10-15)20-21-19(22)27-12-17(24)14-7-5-9-16(11-14)23(25)26/h4-11H,3,12H2,1-2H3
InChIKeyFOJIZNMIICLNPQ-UHFFFAOYSA-N
MW382.45 g/mol
LogP4.16
Rot. Bonds7

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

2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (PubChem CID 3458661) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
PubChem CID3458661
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cccc(C)c1
InChIInChI=1S/C19H18N4O3S/c1-3-22-18(15-8-4-6-13(2)10-15)20-21-19(22)27-12-17(24)14-7-5-9-16(11-14)23(25)26/h4-11H,3,12H2,1-2H3
InChIKeyFOJIZNMIICLNPQ-UHFFFAOYSA-N
XLogP4.16
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4211405
2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1249181
2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 28563499
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371344
2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 21371340
1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2227027
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2985195
2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1123922
2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylacetamide
CID 126130660
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 6110284
N-(3,4-dimethylphenyl)-2-[[4-ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371348
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (CID 3458661) is 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cccc(C)c1.
What is the InChIKey of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The InChIKey is FOJIZNMIICLNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-3-22-18(15-8-4-6-13(2)10-15)20-21-19(22)27-12-17(24)14-7-5-9-16(11-14)23(25)26/h4-11H,3,12H2,1-2H3.
What are the key properties of 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone has a molecular weight of 382.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 3458661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).