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

C19H18N4O3S — CID 1249995

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O3S/c1-2-22-18(11-14-7-4-3-5-8-14)20-21-19(22)27-13-17(24)15-9-6-10-16(12-15)23(25)26/h3-10,12H,2,11,13H2,1H3
InChIKeyYHRBUEORUCZJRZ-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.77
Rot. Bonds8

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

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone (PubChem CID 1249995) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
PubChem CID1249995
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O3S/c1-2-22-18(11-14-7-4-3-5-8-14)20-21-19(22)27-13-17(24)15-9-6-10-16(12-15)23(25)26/h3-10,12H,2,11,13H2,1H3
InChIKeyYHRBUEORUCZJRZ-UHFFFAOYSA-N
XLogP3.77
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.77
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-[(5-methyl-4H-1,2,4-triazol-3-yl)thio]-1-(3-nitrophenyl)ethanone
CID 693012
2-{[4-allyl-5-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl]thio}-1-(3-nitrophenyl)ethanone
CID 1251266
3-benzyl-4-(2-methoxyethyl)-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 2193950
2-{[4-(3-methylphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2198225
N-[2-(4-allyl-5-{[2-(3-nitrophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2231941
4-Benzyl-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-hexyl-1,2,4-triazole
CID 155524666
N-(3-Acetyl-phenyl)-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 653605
2-[(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 864871
2-fluoro-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1332846
2-(5-(3-chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-ylthio)-1-(4-nitrophenyl)ethanone
CID 1864385
2-[(4,5-Diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1304558
N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide
CID 2085904

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone (CID 1249995) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone is CCn1c(Cc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
The InChIKey is YHRBUEORUCZJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-2-22-18(11-14-7-4-3-5-8-14)20-21-19(22)27-13-17(24)15-9-6-10-16(12-15)23(25)26/h3-10,12H,2,11,13H2,1H3.
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone has a molecular weight of 382.45 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 1249995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).