5-(2-chlorophenyl)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

C14H12ClN5OS — CID 24661676

IUPAC5-(2-chlorophenyl)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESC=CCn1cnnc1SCc1noc(-c2ccccc2Cl)n1
InChIInChI=1S/C14H12ClN5OS/c1-2-7-20-9-16-18-14(20)22-8-12-17-13(21-19-12)10-5-3-4-6-11(10)15/h2-6,9H,1,7-8H2
InChIKeyYDVBZILXEGOYFE-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.46
Rot. Bonds6

About 5-(2-chlorophenyl)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

5-(2-chlorophenyl)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 24661676) has the molecular formula C14H12ClN5OS and a molecular weight of 333.80 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID24661676
Molecular FormulaC14H12ClN5OS
Molecular Weight333.80 g/mol
Exact Mass333.05
IUPAC Name5-(2-chlorophenyl)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESC=CCn1cnnc1SCc1noc(-c2ccccc2Cl)n1
InChIInChI=1S/C14H12ClN5OS/c1-2-7-20-9-16-18-14(20)22-8-12-17-13(21-19-12)10-5-3-4-6-11(10)15/h2-6,9H,1,7-8H2
InChIKeyYDVBZILXEGOYFE-UHFFFAOYSA-N
XLogP3.46
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chlorophenyl)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 24661676) is 5-(2-chlorophenyl)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chlorophenyl)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chlorophenyl)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is C=CCn1cnnc1SCc1noc(-c2ccccc2Cl)n1.
What is the InChIKey of 5-(2-chlorophenyl)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is YDVBZILXEGOYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5OS/c1-2-7-20-9-16-18-14(20)22-8-12-17-13(21-19-12)10-5-3-4-6-11(10)15/h2-6,9H,1,7-8H2.
What are the key properties of 5-(2-chlorophenyl)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
5-(2-chlorophenyl)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 333.80 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 24661676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).