5-ethyl-3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole

C12H14N4O3S — CID 799711

IUPAC5-ethyl-3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccc(OC)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C12H14N4O3S/c1-3-11-13-12(15-14-11)20-7-8-4-5-10(19-2)9(6-8)16(17)18/h4-6H,3,7H2,1-2H3,(H,13,14,15)
InChIKeyHAPQNZDYZMUHBU-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.58
Rot. Bonds6

About 5-ethyl-3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole

5-ethyl-3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 799711) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 5-ethyl-3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-ethyl-3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID799711
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name5-ethyl-3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCCc1nc(SCc2ccc(OC)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C12H14N4O3S/c1-3-11-13-12(15-14-11)20-7-8-4-5-10(19-2)9(6-8)16(17)18/h4-6H,3,7H2,1-2H3,(H,13,14,15)
InChIKeyHAPQNZDYZMUHBU-UHFFFAOYSA-N
XLogP2.58
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 799675
3-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 799698
3-(4-Methoxy-3-nitro-benzylsulfanyl)-[1,2,4]triazol-4-ylamine
CID 799689
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
4-(5-Methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-2-nitro-phenol
CID 827898
3-[(4-Butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 1728164
2-[[5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342246
2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71555604
Methyl ((5-(4-hydroxy-3-(hydroxy(oxido)amino)phenyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 3377016
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone
CID 693015
Cambridge id 5934851
CID 1117231

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-ethyl-3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 799711) is 5-ethyl-3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-ethyl-3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-ethyl-3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is CCc1nc(SCc2ccc(OC)c([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 5-ethyl-3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is HAPQNZDYZMUHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-3-11-13-12(15-14-11)20-7-8-4-5-10(19-2)9(6-8)16(17)18/h4-6H,3,7H2,1-2H3,(H,13,14,15).
What are the key properties of 5-ethyl-3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-ethyl-3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 294.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 799711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).