phenyl-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanol

C21H19N5O2S — CID 2960929

IUPACphenyl-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanol
SMILESC=CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1C(O)c1ccccc1
InChIInChI=1S/C21H19N5O2S/c1-2-13-26-19(18(27)15-9-5-3-6-10-15)23-25-21(26)29-14-17-22-24-20(28-17)16-11-7-4-8-12-16/h2-12,18,27H,1,13-14H2
InChIKeyJTFXQIYULLMLBX-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.89
Rot. Bonds8

About phenyl-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanol

phenyl-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanol (PubChem CID 2960929) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is phenyl-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Namephenyl-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanol
PubChem CID2960929
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Namephenyl-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanol
SMILESC=CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1C(O)c1ccccc1
InChIInChI=1S/C21H19N5O2S/c1-2-13-26-19(18(27)15-9-5-3-6-10-15)23-25-21(26)29-14-17-22-24-20(28-17)16-11-7-4-8-12-16/h2-12,18,27H,1,13-14H2
InChIKeyJTFXQIYULLMLBX-UHFFFAOYSA-N
XLogP3.89
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze phenyl-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of phenyl-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanol (CID 2960929) is phenyl-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for phenyl-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for phenyl-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanol is C=CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1C(O)c1ccccc1.
What is the InChIKey of phenyl-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is JTFXQIYULLMLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-2-13-26-19(18(27)15-9-5-3-6-10-15)23-25-21(26)29-14-17-22-24-20(28-17)16-11-7-4-8-12-16/h2-12,18,27H,1,13-14H2.
What are the key properties of phenyl-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanol?
phenyl-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 405.48 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 2960929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).