(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl 1-cyclobutyltriazole-4-carboxylate

C11H14N6O3 — CID 166239394

IUPAC(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl 1-cyclobutyltriazole-4-carboxylate
SMILESCn1nc(COC(=O)c2cn(C3CCC3)nn2)[nH]c1=O
InChIInChI=1S/C11H14N6O3/c1-16-11(19)12-9(14-16)6-20-10(18)8-5-17(15-13-8)7-3-2-4-7/h5,7H,2-4,6H2,1H3,(H,12,14,19)
InChIKeyKDJRUMSCTQWBHV-UHFFFAOYSA-N
MW278.27 g/mol
LogP-0.22
Rot. Bonds4

About (1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl 1-cyclobutyltriazole-4-carboxylate

(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl 1-cyclobutyltriazole-4-carboxylate (PubChem CID 166239394) has the molecular formula C11H14N6O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is (1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl 1-cyclobutyltriazole-4-carboxylate.

Molecular Properties

Compound Name(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl 1-cyclobutyltriazole-4-carboxylate
PubChem CID166239394
Molecular FormulaC11H14N6O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl 1-cyclobutyltriazole-4-carboxylate
SMILESCn1nc(COC(=O)c2cn(C3CCC3)nn2)[nH]c1=O
InChIInChI=1S/C11H14N6O3/c1-16-11(19)12-9(14-16)6-20-10(18)8-5-17(15-13-8)7-3-2-4-7/h5,7H,2-4,6H2,1H3,(H,12,14,19)
InChIKeyKDJRUMSCTQWBHV-UHFFFAOYSA-N
XLogP-0.22
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl 1-cyclobutyltriazole-4-carboxylate?
The IUPAC name of (1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl 1-cyclobutyltriazole-4-carboxylate (CID 166239394) is (1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl 1-cyclobutyltriazole-4-carboxylate.
What is the SMILES notation for (1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl 1-cyclobutyltriazole-4-carboxylate?
The canonical SMILES for (1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl 1-cyclobutyltriazole-4-carboxylate is Cn1nc(COC(=O)c2cn(C3CCC3)nn2)[nH]c1=O.
What is the InChIKey of (1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl 1-cyclobutyltriazole-4-carboxylate?
The InChIKey is KDJRUMSCTQWBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3/c1-16-11(19)12-9(14-16)6-20-10(18)8-5-17(15-13-8)7-3-2-4-7/h5,7H,2-4,6H2,1H3,(H,12,14,19).
What are the key properties of (1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl 1-cyclobutyltriazole-4-carboxylate?
(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl 1-cyclobutyltriazole-4-carboxylate has a molecular weight of 278.27 g/mol, XLogP of -0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl 1-cyclobutyltriazole-4-carboxylate is sourced from PubChem (CID 166239394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).