2-amino-4,5-dimethyl-1,2,4-triazol-3-one

C4H8N4O — CID 67610517

IUPAC2-amino-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(N)c(=O)n1C
InChIInChI=1S/C4H8N4O/c1-3-6-8(5)4(9)7(3)2/h5H2,1-2H3
InChIKeyXBCXYZZBDFSRCS-UHFFFAOYSA-N
MW128.13 g/mol
LogP-1.40
Rot. Bonds

About 2-amino-4,5-dimethyl-1,2,4-triazol-3-one

2-amino-4,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 67610517) has the molecular formula C4H8N4O and a molecular weight of 128.13 g/mol. Its IUPAC name is 2-amino-4,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-amino-4,5-dimethyl-1,2,4-triazol-3-one
PubChem CID67610517
Molecular FormulaC4H8N4O
Molecular Weight128.13 g/mol
Exact Mass128.07
IUPAC Name2-amino-4,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(N)c(=O)n1C
InChIInChI=1S/C4H8N4O/c1-3-6-8(5)4(9)7(3)2/h5H2,1-2H3
InChIKeyXBCXYZZBDFSRCS-UHFFFAOYSA-N
XLogP-1.40
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 2-amino-4,5-dimethyl-1,2,4-triazol-3-one (CID 67610517) is 2-amino-4,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-amino-4,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-amino-4,5-dimethyl-1,2,4-triazol-3-one is Cc1nn(N)c(=O)n1C.
What is the InChIKey of 2-amino-4,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is XBCXYZZBDFSRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4O/c1-3-6-8(5)4(9)7(3)2/h5H2,1-2H3.
What are the key properties of 2-amino-4,5-dimethyl-1,2,4-triazol-3-one?
2-amino-4,5-dimethyl-1,2,4-triazol-3-one has a molecular weight of 128.13 g/mol, XLogP of -1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 67610517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).