3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one

C19H20N4O4S — CID 60529254

IUPAC3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCCCOc2ccc([N+](=O)[O-])cc2)n1CCc1ccccc1
InChIInChI=1S/C19H20N4O4S/c24-18-20-21-19(22(18)12-11-15-5-2-1-3-6-15)28-14-4-13-27-17-9-7-16(8-10-17)23(25)26/h1-3,5-10H,4,11-14H2,(H,20,24)
InChIKeyBLVPTMVZZNUSEW-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.28
Rot. Bonds10

About 3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one

3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 60529254) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
PubChem CID60529254
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCCCOc2ccc([N+](=O)[O-])cc2)n1CCc1ccccc1
InChIInChI=1S/C19H20N4O4S/c24-18-20-21-19(22(18)12-11-15-5-2-1-3-6-15)28-14-4-13-27-17-9-7-16(8-10-17)23(25)26/h1-3,5-10H,4,11-14H2,(H,20,24)
InChIKeyBLVPTMVZZNUSEW-UHFFFAOYSA-N
XLogP3.28
TPSA103.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.28
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 3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (CID 60529254) is 3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCCCOc2ccc([N+](=O)[O-])cc2)n1CCc1ccccc1.
What is the InChIKey of 3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is BLVPTMVZZNUSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c24-18-20-21-19(22(18)12-11-15-5-2-1-3-6-15)28-14-4-13-27-17-9-7-16(8-10-17)23(25)26/h1-3,5-10H,4,11-14H2,(H,20,24).
What are the key properties of 3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 400.46 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60529254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).