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

C17H16N4O3S2 — CID 7266097

IUPAC2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(C)c([N+](=O)[O-])c2)nnc1-c1cccs1
InChIInChI=1S/C17H16N4O3S2/c1-3-20-16(15-5-4-8-25-15)18-19-17(20)26-10-14(22)12-7-6-11(2)13(9-12)21(23)24/h4-9H,3,10H2,1-2H3
InChIKeyUHLWXRQNDWKIFH-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.22
Rot. Bonds7

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

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone (PubChem CID 7266097) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
PubChem CID7266097
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(C)c([N+](=O)[O-])c2)nnc1-c1cccs1
InChIInChI=1S/C17H16N4O3S2/c1-3-20-16(15-5-4-8-25-15)18-19-17(20)26-10-14(22)12-7-6-11(2)13(9-12)21(23)24/h4-9H,3,10H2,1-2H3
InChIKeyUHLWXRQNDWKIFH-UHFFFAOYSA-N
XLogP4.22
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.22
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'}

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Related Compounds

1-(3,4-dihydroxyphenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 71905403
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 18085579
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 7181824
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 4287995
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 7906928
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 8723065
1-(3,4-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24524099
1-(4-methyl-3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2106345
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 41071894
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2448165
1-(3,4-difluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17454504

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone (CID 7266097) is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone is CCn1c(SCC(=O)c2ccc(C)c([N+](=O)[O-])c2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone?
The InChIKey is UHLWXRQNDWKIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c1-3-20-16(15-5-4-8-25-15)18-19-17(20)26-10-14(22)12-7-6-11(2)13(9-12)21(23)24/h4-9H,3,10H2,1-2H3.
What are the key properties of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone?
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone has a molecular weight of 388.47 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 7266097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).