4-amino-3-methyl-1H-1,2,4-triazol-5-one

C3H6N4O — CID 575002

IUPAC4-amino-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1N
InChIInChI=1S/C3H6N4O/c1-2-5-6-3(8)7(2)4/h4H2,1H3,(H,6,8)
InChIKeyRSHSEEWONPESSP-UHFFFAOYSA-N
MW114.11 g/mol
LogP-1.41
Rot. Bonds

About 4-amino-3-methyl-1H-1,2,4-triazol-5-one

4-amino-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 575002) has the molecular formula C3H6N4O and a molecular weight of 114.11 g/mol. Its IUPAC name is 4-amino-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-amino-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID575002
Molecular FormulaC3H6N4O
Molecular Weight114.11 g/mol
Exact Mass114.05
IUPAC Name4-amino-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1N
InChIInChI=1S/C3H6N4O/c1-2-5-6-3(8)7(2)4/h4H2,1H3,(H,6,8)
InChIKeyRSHSEEWONPESSP-UHFFFAOYSA-N
XLogP-1.41
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.11
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-amino-3-methyl-1H-1,2,4-triazol-5-one (CID 575002) is 4-amino-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-amino-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-amino-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1N.
What is the InChIKey of 4-amino-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is RSHSEEWONPESSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N4O/c1-2-5-6-3(8)7(2)4/h4H2,1H3,(H,6,8).
What are the key properties of 4-amino-3-methyl-1H-1,2,4-triazol-5-one?
4-amino-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 114.11 g/mol, XLogP of -1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 575002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).