3-[2-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)ethyl]-5-methyl-1,2,4-oxadiazole

C13H12ClN5O — CID 106421219

IUPAC3-[2-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)ethyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CCn2c(Cl)nnc2-c2ccccc2)no1
InChIInChI=1S/C13H12ClN5O/c1-9-15-11(18-20-9)7-8-19-12(16-17-13(19)14)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyRBOOPMCKDJCOGK-UHFFFAOYSA-N
MW289.73 g/mol
LogP2.53
Rot. Bonds4

About 3-[2-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)ethyl]-5-methyl-1,2,4-oxadiazole

3-[2-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)ethyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 106421219) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is 3-[2-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)ethyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)ethyl]-5-methyl-1,2,4-oxadiazole
PubChem CID106421219
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Name3-[2-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)ethyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(CCn2c(Cl)nnc2-c2ccccc2)no1
InChIInChI=1S/C13H12ClN5O/c1-9-15-11(18-20-9)7-8-19-12(16-17-13(19)14)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyRBOOPMCKDJCOGK-UHFFFAOYSA-N
XLogP2.53
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)ethyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)ethyl]-5-methyl-1,2,4-oxadiazole (CID 106421219) is 3-[2-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)ethyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)ethyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)ethyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(CCn2c(Cl)nnc2-c2ccccc2)no1.
What is the InChIKey of 3-[2-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)ethyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is RBOOPMCKDJCOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O/c1-9-15-11(18-20-9)7-8-19-12(16-17-13(19)14)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 3-[2-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)ethyl]-5-methyl-1,2,4-oxadiazole?
3-[2-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)ethyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 289.73 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-5-phenyl-1,2,4-triazol-4-yl)ethyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 106421219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).