2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one

C8H13N3O — CID 115774400

IUPAC2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CC2CCC2)c1=O
InChIInChI=1S/C8H13N3O/c1-10-6-9-11(8(10)12)5-7-3-2-4-7/h6-7H,2-5H2,1H3
InChIKeyHRVNPYMJYOYLFM-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.38
Rot. Bonds2

About 2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one

2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 115774400) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID115774400
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CC2CCC2)c1=O
InChIInChI=1S/C8H13N3O/c1-10-6-9-11(8(10)12)5-7-3-2-4-7/h6-7H,2-5H2,1H3
InChIKeyHRVNPYMJYOYLFM-UHFFFAOYSA-N
XLogP0.38
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one (CID 115774400) is 2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one is Cn1cnn(CC2CCC2)c1=O.
What is the InChIKey of 2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is HRVNPYMJYOYLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-10-6-9-11(8(10)12)5-7-3-2-4-7/h6-7H,2-5H2,1H3.
What are the key properties of 2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one?
2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 167.21 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 115774400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).