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

C13H21N5O2 — CID 71985330

IUPAC5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole
SMILESCc1nc(C)n(Cc2nc(C(C)OCC(C)C)no2)n1
InChIInChI=1S/C13H21N5O2/c1-8(2)7-19-9(3)13-15-12(20-17-13)6-18-11(5)14-10(4)16-18/h8-9H,6-7H2,1-5H3
InChIKeyPKTPRBIUXFFYKP-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.06
Rot. Bonds6

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

5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole (PubChem CID 71985330) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole
PubChem CID71985330
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole
SMILESCc1nc(C)n(Cc2nc(C(C)OCC(C)C)no2)n1
InChIInChI=1S/C13H21N5O2/c1-8(2)7-19-9(3)13-15-12(20-17-13)6-18-11(5)14-10(4)16-18/h8-9H,6-7H2,1-5H3
InChIKeyPKTPRBIUXFFYKP-UHFFFAOYSA-N
XLogP2.06
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole (CID 71985330) is 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole is Cc1nc(C)n(Cc2nc(C(C)OCC(C)C)no2)n1.
What is the InChIKey of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole?
The InChIKey is PKTPRBIUXFFYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-8(2)7-19-9(3)13-15-12(20-17-13)6-18-11(5)14-10(4)16-18/h8-9H,6-7H2,1-5H3.
What are the key properties of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole?
5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole has a molecular weight of 279.34 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 71985330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).