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

C4H8N4O — CID 581773

IUPAC4-amino-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1N
InChIInChI=1S/C4H8N4O/c1-3-6-7(2)4(9)8(3)5/h5H2,1-2H3
InChIKeyCUTXICQZSYDUMW-UHFFFAOYSA-N
MW128.13 g/mol
LogP-1.40
Rot. Bonds

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

4-amino-2,5-dimethyl-1,2,4-triazol-3-one (PubChem CID 581773) has the molecular formula C4H8N4O and a molecular weight of 128.13 g/mol. Its IUPAC name is 4-amino-2,5-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-amino-2,5-dimethyl-1,2,4-triazol-3-one
PubChem CID581773
Molecular FormulaC4H8N4O
Molecular Weight128.13 g/mol
Exact Mass128.07
IUPAC Name4-amino-2,5-dimethyl-1,2,4-triazol-3-one
SMILESCc1nn(C)c(=O)n1N
InChIInChI=1S/C4H8N4O/c1-3-6-7(2)4(9)8(3)5/h5H2,1-2H3
InChIKeyCUTXICQZSYDUMW-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 4-amino-2,5-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 4-amino-2,5-dimethyl-1,2,4-triazol-3-one (CID 581773) is 4-amino-2,5-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-amino-2,5-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-amino-2,5-dimethyl-1,2,4-triazol-3-one is Cc1nn(C)c(=O)n1N.
What is the InChIKey of 4-amino-2,5-dimethyl-1,2,4-triazol-3-one?
The InChIKey is CUTXICQZSYDUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4O/c1-3-6-7(2)4(9)8(3)5/h5H2,1-2H3.
What are the key properties of 4-amino-2,5-dimethyl-1,2,4-triazol-3-one?
4-amino-2,5-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 4-amino-2,5-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 581773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).