5-[(4-cyclobutyltriazol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one

C10H14N6O — CID 166258074

IUPAC5-[(4-cyclobutyltriazol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(Cn2cc(C3CCC3)nn2)[nH]c1=O
InChIInChI=1S/C10H14N6O/c1-15-10(17)11-9(13-15)6-16-5-8(12-14-16)7-3-2-4-7/h5,7H,2-4,6H2,1H3,(H,11,13,17)
InChIKeyHOIGKXNUCNESCK-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.02
Rot. Bonds3

About 5-[(4-cyclobutyltriazol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one

5-[(4-cyclobutyltriazol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 166258074) has the molecular formula C10H14N6O and a molecular weight of 234.26 g/mol. Its IUPAC name is 5-[(4-cyclobutyltriazol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(4-cyclobutyltriazol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID166258074
Molecular FormulaC10H14N6O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name5-[(4-cyclobutyltriazol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(Cn2cc(C3CCC3)nn2)[nH]c1=O
InChIInChI=1S/C10H14N6O/c1-15-10(17)11-9(13-15)6-16-5-8(12-14-16)7-3-2-4-7/h5,7H,2-4,6H2,1H3,(H,11,13,17)
InChIKeyHOIGKXNUCNESCK-UHFFFAOYSA-N
XLogP0.02
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyclobutyltriazol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(4-cyclobutyltriazol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one (CID 166258074) is 5-[(4-cyclobutyltriazol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(4-cyclobutyltriazol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(4-cyclobutyltriazol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(Cn2cc(C3CCC3)nn2)[nH]c1=O.
What is the InChIKey of 5-[(4-cyclobutyltriazol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is HOIGKXNUCNESCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O/c1-15-10(17)11-9(13-15)6-16-5-8(12-14-16)7-3-2-4-7/h5,7H,2-4,6H2,1H3,(H,11,13,17).
What are the key properties of 5-[(4-cyclobutyltriazol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[(4-cyclobutyltriazol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 234.26 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyclobutyltriazol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 166258074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).