5-[3-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole

C21H19FN6OS — CID 112809516

IUPAC5-[3-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESC=CCn1c(SCCCc2nc(-c3ccncc3)no2)nnc1-c1ccccc1F
InChIInChI=1S/C21H19FN6OS/c1-2-13-28-20(16-6-3-4-7-17(16)22)25-26-21(28)30-14-5-8-18-24-19(27-29-18)15-9-11-23-12-10-15/h2-4,6-7,9-12H,1,5,8,13-14H2
InChIKeyRKDVCSQCSJBCGW-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.44
Rot. Bonds9

About 5-[3-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole

5-[3-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 112809516) has the molecular formula C21H19FN6OS and a molecular weight of 422.49 g/mol. Its IUPAC name is 5-[3-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
PubChem CID112809516
Molecular FormulaC21H19FN6OS
Molecular Weight422.49 g/mol
Exact Mass422.13
IUPAC Name5-[3-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESC=CCn1c(SCCCc2nc(-c3ccncc3)no2)nnc1-c1ccccc1F
InChIInChI=1S/C21H19FN6OS/c1-2-13-28-20(16-6-3-4-7-17(16)22)25-26-21(28)30-14-5-8-18-24-19(27-29-18)15-9-11-23-12-10-15/h2-4,6-7,9-12H,1,5,8,13-14H2
InChIKeyRKDVCSQCSJBCGW-UHFFFAOYSA-N
XLogP4.44
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[3-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

3-(3-fluoro-4-methylphenyl)-5-[3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4-oxadiazole
CID 55529450
3-(3-bromophenyl)-5-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 112795677
5-[3-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583321
5-[3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583150
5-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 7876211
5-[3-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583139
5-[3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16625017
5-[3-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583302
5-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583197
3-(2-fluorophenyl)-5-(2-methylprop-2-enylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 112784520
3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112784411
4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(furan-2-yl)-1,3-thiazole
CID 112809319

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[3-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole (CID 112809516) is 5-[3-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole is C=CCn1c(SCCCc2nc(-c3ccncc3)no2)nnc1-c1ccccc1F.
What is the InChIKey of 5-[3-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The InChIKey is RKDVCSQCSJBCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6OS/c1-2-13-28-20(16-6-3-4-7-17(16)22)25-26-21(28)30-14-5-8-18-24-19(27-29-18)15-9-11-23-12-10-15/h2-4,6-7,9-12H,1,5,8,13-14H2.
What are the key properties of 5-[3-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
5-[3-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 422.49 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 112809516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).