3-methyl-4-[(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)methyl]-1H-1,2,4-triazol-5-one

C7H10N6O2 — CID 2436971

IUPAC3-methyl-4-[(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1Cn1c(C)n[nH]c1=O
InChIInChI=1S/C7H10N6O2/c1-4-8-10-6(14)12(4)3-13-5(2)9-11-7(13)15/h3H2,1-2H3,(H,10,14)(H,11,15)
InChIKeyXKAUXGSYQFMDPT-UHFFFAOYSA-N
MW210.20 g/mol
LogP-1.42
Rot. Bonds2

About 3-methyl-4-[(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)methyl]-1H-1,2,4-triazol-5-one

3-methyl-4-[(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 2436971) has the molecular formula C7H10N6O2 and a molecular weight of 210.20 g/mol. Its IUPAC name is 3-methyl-4-[(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methyl-4-[(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID2436971
Molecular FormulaC7H10N6O2
Molecular Weight210.20 g/mol
Exact Mass210.09
IUPAC Name3-methyl-4-[(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)methyl]-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1Cn1c(C)n[nH]c1=O
InChIInChI=1S/C7H10N6O2/c1-4-8-10-6(14)12(4)3-13-5(2)9-11-7(13)15/h3H2,1-2H3,(H,10,14)(H,11,15)
InChIKeyXKAUXGSYQFMDPT-UHFFFAOYSA-N
XLogP-1.42
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-methyl-4-[(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)methyl]-1H-1,2,4-triazol-5-one (CID 2436971) is 3-methyl-4-[(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methyl-4-[(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-methyl-4-[(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)methyl]-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1Cn1c(C)n[nH]c1=O.
What is the InChIKey of 3-methyl-4-[(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is XKAUXGSYQFMDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N6O2/c1-4-8-10-6(14)12(4)3-13-5(2)9-11-7(13)15/h3H2,1-2H3,(H,10,14)(H,11,15).
What are the key properties of 3-methyl-4-[(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)methyl]-1H-1,2,4-triazol-5-one?
3-methyl-4-[(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 210.20 g/mol, XLogP of -1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2436971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).