4-(azetidin-3-yl)-2,5-dimethyl-1,2,4-triazol-3-one

C7H12N4O — CID 121208033

IUPAC4-(azetidin-3-yl)-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1C1CNC1
InChIInChI=1S/C7H12N4O/c1-5-9-10(2)7(12)11(5)6-3-8-4-6/h6,8H,3-4H2,1-2H3
InChIKeyXPVVSRVQGXQBJY-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.97
Rot. Bonds1

About 4-(azetidin-3-yl)-2,5-dimethyl-1,2,4-triazol-3-one

4-(azetidin-3-yl)-2,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 121208033) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-2,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(azetidin-3-yl)-2,5-dimethyl-1,2,4-triazol-3-one
PubChem CID121208033
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name4-(azetidin-3-yl)-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1C1CNC1
InChIInChI=1S/C7H12N4O/c1-5-9-10(2)7(12)11(5)6-3-8-4-6/h6,8H,3-4H2,1-2H3
InChIKeyXPVVSRVQGXQBJY-UHFFFAOYSA-N
XLogP-0.97
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)-2,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(azetidin-3-yl)-2,5-dimethyl-1,2,4-triazol-3-one (CID 121208033) is 4-(azetidin-3-yl)-2,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(azetidin-3-yl)-2,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(azetidin-3-yl)-2,5-dimethyl-1,2,4-triazol-3-one is Cc1nn(C)c(=O)n1C1CNC1.
What is the InChIKey of 4-(azetidin-3-yl)-2,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is XPVVSRVQGXQBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-5-9-10(2)7(12)11(5)6-3-8-4-6/h6,8H,3-4H2,1-2H3.
What are the key properties of 4-(azetidin-3-yl)-2,5-dimethyl-1,2,4-triazol-3-one?
4-(azetidin-3-yl)-2,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 168.20 g/mol, XLogP of -0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-yl)-2,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 121208033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).