5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole

C17H16N4O4S — CID 47057673

IUPAC5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCCOc3ccccc3[N+](=O)[O-])n[nH]2)cc1
InChIInChI=1S/C17H16N4O4S/c1-24-13-8-6-12(7-9-13)16-18-17(20-19-16)26-11-10-25-15-5-3-2-4-14(15)21(22)23/h2-9H,10-11H2,1H3,(H,18,19,20)
InChIKeyYGBRFMSVPVUYIU-UHFFFAOYSA-N
MW372.41 g/mol
LogP3.56
Rot. Bonds8

About 5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole

5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole (PubChem CID 47057673) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole
PubChem CID47057673
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole
SMILESCOc1ccc(-c2nc(SCCOc3ccccc3[N+](=O)[O-])n[nH]2)cc1
InChIInChI=1S/C17H16N4O4S/c1-24-13-8-6-12(7-9-13)16-18-17(20-19-16)26-11-10-25-15-5-3-2-4-14(15)21(22)23/h2-9H,10-11H2,1H3,(H,18,19,20)
InChIKeyYGBRFMSVPVUYIU-UHFFFAOYSA-N
XLogP3.56
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole (CID 47057673) is 5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole is COc1ccc(-c2nc(SCCOc3ccccc3[N+](=O)[O-])n[nH]2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is YGBRFMSVPVUYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-24-13-8-6-12(7-9-13)16-18-17(20-19-16)26-11-10-25-15-5-3-2-4-14(15)21(22)23/h2-9H,10-11H2,1H3,(H,18,19,20).
What are the key properties of 5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole?
5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 372.41 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 47057673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).