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

C13H14N4O4S — CID 693015

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone
SMILESCCc1nc(SCC(=O)c2ccc(OC)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C13H14N4O4S/c1-3-12-14-13(16-15-12)22-7-10(18)8-4-5-11(21-2)9(6-8)17(19)20/h4-6H,3,7H2,1-2H3,(H,14,15,16)
InChIKeyHEDVOGWCTGVQAV-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.26
Rot. Bonds7

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

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone (PubChem CID 693015) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone
PubChem CID693015
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone
SMILESCCc1nc(SCC(=O)c2ccc(OC)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C13H14N4O4S/c1-3-12-14-13(16-15-12)22-7-10(18)8-4-5-11(21-2)9(6-8)17(19)20/h4-6H,3,7H2,1-2H3,(H,14,15,16)
InChIKeyHEDVOGWCTGVQAV-UHFFFAOYSA-N
XLogP2.26
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
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

3-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 799698
1-(4-methoxy-3-nitrophenyl)-2-{[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1234935
2-{[4-allyl-5-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl]thio}-1-(3-nitrophenyl)ethanone
CID 1251266
2-[[5-[(4-Methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1251269
1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2062299
3-(4-Methoxy-3-nitro-benzylsulfanyl)-5-methyl-4H-[1,2,4]triazole
CID 799682
2-({4-methyl-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}thio)-1-(3-nitrophenyl)ethanone
CID 2232077
2-[[5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342246
3-ethyl-5-[(4-methoxy-3-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 799711
Cambridge id 5934851
CID 1117231
4-methoxy-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 36579760
2-[[5-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 126391555

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone (CID 693015) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone is CCc1nc(SCC(=O)c2ccc(OC)c([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone?
The InChIKey is HEDVOGWCTGVQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-3-12-14-13(16-15-12)22-7-10(18)8-4-5-11(21-2)9(6-8)17(19)20/h4-6H,3,7H2,1-2H3,(H,14,15,16).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone has a molecular weight of 322.35 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone is sourced from PubChem (CID 693015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).