3,4-dimethyl-1H-1,2,4-triazol-5-one;methane

C5H11N3O — CID 144872764

IUPAC3,4-dimethyl-1H-1,2,4-triazol-5-one;methane
SMILESC.Cc1n[nH]c(=O)n1C
InChIInChI=1S/C4H7N3O.CH4/c1-3-5-6-4(8)7(3)2;/h1-2H3,(H,6,8);1H4
InChIKeySMEFSYKEVHVDJX-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.05
Rot. Bonds

About 3,4-dimethyl-1H-1,2,4-triazol-5-one;methane

3,4-dimethyl-1H-1,2,4-triazol-5-one;methane (PubChem CID 144872764) has the molecular formula C5H11N3O and a molecular weight of 129.16 g/mol. Its IUPAC name is 3,4-dimethyl-1H-1,2,4-triazol-5-one;methane.

Molecular Properties

Compound Name3,4-dimethyl-1H-1,2,4-triazol-5-one;methane
PubChem CID144872764
Molecular FormulaC5H11N3O
Molecular Weight129.16 g/mol
Exact Mass129.09
IUPAC Name3,4-dimethyl-1H-1,2,4-triazol-5-one;methane
SMILESC.Cc1n[nH]c(=O)n1C
InChIInChI=1S/C4H7N3O.CH4/c1-3-5-6-4(8)7(3)2;/h1-2H3,(H,6,8);1H4
InChIKeySMEFSYKEVHVDJX-UHFFFAOYSA-N
XLogP0.05
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 18315070
3H-1,2,4-Triazol-3-one, 2,4-dihydro-4,5-dimethyl-
CID 143196
5-(Chloromethyl)-2,4-dihydro-4-methyl-3H-1,2,4-triazol-3-one
CID 58460043
4,5-diethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 104346
3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4,5-trimethyl-
CID 143499
4-ethyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 12235074
3-(aminomethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 122156630
3-methyl-4-[(3-methyl-5-oxo-1H-1,2,4-triazol-4-yl)methyl]-1H-1,2,4-triazol-5-one
CID 2436971
3-(aminomethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 81908907
4-(fluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 89205969
4-(1-fluoroethyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 142597330
3-(fluoromethyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 154642103

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1H-1,2,4-triazol-5-one;methane?
The IUPAC name of 3,4-dimethyl-1H-1,2,4-triazol-5-one;methane (CID 144872764) is 3,4-dimethyl-1H-1,2,4-triazol-5-one;methane.
What is the SMILES notation for 3,4-dimethyl-1H-1,2,4-triazol-5-one;methane?
The canonical SMILES for 3,4-dimethyl-1H-1,2,4-triazol-5-one;methane is C.Cc1n[nH]c(=O)n1C.
What is the InChIKey of 3,4-dimethyl-1H-1,2,4-triazol-5-one;methane?
The InChIKey is SMEFSYKEVHVDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O.CH4/c1-3-5-6-4(8)7(3)2;/h1-2H3,(H,6,8);1H4.
What are the key properties of 3,4-dimethyl-1H-1,2,4-triazol-5-one;methane?
3,4-dimethyl-1H-1,2,4-triazol-5-one;methane has a molecular weight of 129.16 g/mol, XLogP of 0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1H-1,2,4-triazol-5-one;methane is sourced from PubChem (CID 144872764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).