3-benzylsulfanyl-5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole

C18H16N4O2S — CID 1371241

IUPAC3-benzylsulfanyl-5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccccc2)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O2S/c1-2-12-21-17(15-8-10-16(11-9-15)22(23)24)19-20-18(21)25-13-14-6-4-3-5-7-14/h2-11H,1,12-13H2
InChIKeyXPEAVEOFVUQIBE-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.33
Rot. Bonds7

About 3-benzylsulfanyl-5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole

3-benzylsulfanyl-5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 1371241) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID1371241
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name3-benzylsulfanyl-5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccccc2)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O2S/c1-2-12-21-17(15-8-10-16(11-9-15)22(23)24)19-20-18(21)25-13-14-6-4-3-5-7-14/h2-11H,1,12-13H2
InChIKeyXPEAVEOFVUQIBE-UHFFFAOYSA-N
XLogP4.33
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-benzylsulfanyl-5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole (CID 1371241) is 3-benzylsulfanyl-5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-benzylsulfanyl-5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-benzylsulfanyl-5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccccc2)nnc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-benzylsulfanyl-5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is XPEAVEOFVUQIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-2-12-21-17(15-8-10-16(11-9-15)22(23)24)19-20-18(21)25-13-14-6-4-3-5-7-14/h2-11H,1,12-13H2.
What are the key properties of 3-benzylsulfanyl-5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole?
3-benzylsulfanyl-5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 352.42 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 1371241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).