3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea

C12H19N7O2 — CID 46998212

IUPAC3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
SMILESCCc1nc(NC(=O)N(C)CCc2noc(C)n2)nn1C
InChIInChI=1S/C12H19N7O2/c1-5-10-14-11(16-19(10)4)15-12(20)18(3)7-6-9-13-8(2)21-17-9/h5-7H2,1-4H3,(H,15,16,20)
InChIKeyBLHRWAHKLKIRNF-UHFFFAOYSA-N
MW293.33 g/mol
LogP0.78
Rot. Bonds5

About 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea

3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea (PubChem CID 46998212) has the molecular formula C12H19N7O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
PubChem CID46998212
Molecular FormulaC12H19N7O2
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC Name3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
SMILESCCc1nc(NC(=O)N(C)CCc2noc(C)n2)nn1C
InChIInChI=1S/C12H19N7O2/c1-5-10-14-11(16-19(10)4)15-12(20)18(3)7-6-9-13-8(2)21-17-9/h5-7H2,1-4H3,(H,15,16,20)
InChIKeyBLHRWAHKLKIRNF-UHFFFAOYSA-N
XLogP0.78
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea?
The IUPAC name of 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea (CID 46998212) is 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea.
What is the SMILES notation for 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea?
The canonical SMILES for 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea is CCc1nc(NC(=O)N(C)CCc2noc(C)n2)nn1C.
What is the InChIKey of 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea?
The InChIKey is BLHRWAHKLKIRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O2/c1-5-10-14-11(16-19(10)4)15-12(20)18(3)7-6-9-13-8(2)21-17-9/h5-7H2,1-4H3,(H,15,16,20).
What are the key properties of 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea?
3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea has a molecular weight of 293.33 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea is sourced from PubChem (CID 46998212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).