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

C17H14N4O3S2 — CID 2133519

IUPAC1-(3-nitrophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cccs1
InChIInChI=1S/C17H14N4O3S2/c1-2-8-20-16(15-7-4-9-25-15)18-19-17(20)26-11-14(22)12-5-3-6-13(10-12)21(23)24/h2-7,9-10H,1,8,11H2
InChIKeyAHLIXBAZDKRUQV-UHFFFAOYSA-N
MW386.46 g/mol
LogP4.08
Rot. Bonds8

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

1-(3-nitrophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2133519) has the molecular formula C17H14N4O3S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2133519
Molecular FormulaC17H14N4O3S2
Molecular Weight386.46 g/mol
Exact Mass386.05
IUPAC Name1-(3-nitrophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cccs1
InChIInChI=1S/C17H14N4O3S2/c1-2-8-20-16(15-7-4-9-25-15)18-19-17(20)26-11-14(22)12-5-3-6-13(10-12)21(23)24/h2-7,9-10H,1,8,11H2
InChIKeyAHLIXBAZDKRUQV-UHFFFAOYSA-N
XLogP4.08
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1249995
N-[2-(4-allyl-5-{[2-(3-nitrophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2231941
N-{2-[5-({2-[(3-acetylphenyl)amino]-2-oxoethyl}thio)-4-allyl-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide
CID 2977207
3-Nitro-4-[[4-(2-oxolanylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]benzamide
CID 3304642
2-[(4,5-Diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1304558
N-[4-[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]benzenesulfonamide
CID 660594
2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 2138929
2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-fluorophenyl)ethanone
CID 1192946
1-(4-fluorophenyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 1364312
N-[4-[4-ethyl-5-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 3184366
3-methylsulfanyl-1-[5-methylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-6,7-dihydro-5H-2-benzothiophen-4-one
CID 44392555
2-[[5-(4-Aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 1027282

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3-nitrophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2133519) is 1-(3-nitrophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3-nitrophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3-nitrophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cccs1.
What is the InChIKey of 1-(3-nitrophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is AHLIXBAZDKRUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S2/c1-2-8-20-16(15-7-4-9-25-15)18-19-17(20)26-11-14(22)12-5-3-6-13(10-12)21(23)24/h2-7,9-10H,1,8,11H2.
What are the key properties of 1-(3-nitrophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3-nitrophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 386.46 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2133519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).