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

C4H9N3O — CID 171513833

IUPAC2,5-dimethyl-4H-1,2,4-triazol-3-one;molecular hydrogen
SMILESCc1nn(C)c(=O)[nH]1.[H][H]
InChIInChI=1S/C4H7N3O.H2/c1-3-5-4(8)7(2)6-3;/h1-2H3,(H,5,6,8);1H
InChIKeyLJTJUOCNXJBRLU-UHFFFAOYSA-N
MW115.14 g/mol
LogP-0.34
Rot. Bonds

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

2,5-dimethyl-4H-1,2,4-triazol-3-one;molecular hydrogen (PubChem CID 171513833) has the molecular formula C4H9N3O and a molecular weight of 115.14 g/mol. Its IUPAC name is 2,5-dimethyl-4H-1,2,4-triazol-3-one;molecular hydrogen.

Molecular Properties

Compound Name2,5-dimethyl-4H-1,2,4-triazol-3-one;molecular hydrogen
PubChem CID171513833
Molecular FormulaC4H9N3O
Molecular Weight115.14 g/mol
Exact Mass115.07
IUPAC Name2,5-dimethyl-4H-1,2,4-triazol-3-one;molecular hydrogen
SMILESCc1nn(C)c(=O)[nH]1.[H][H]
InChIInChI=1S/C4H7N3O.H2/c1-3-5-4(8)7(2)6-3;/h1-2H3,(H,5,6,8);1H
InChIKeyLJTJUOCNXJBRLU-UHFFFAOYSA-N
XLogP-0.34
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.14
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4,5-trimethyl-
CID 143499
3-methyl-1-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 136340527
3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,5-dimethyl-
CID 135541258
3-(chloromethyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 136227104
5-(Difluoromethyl)-2-methyl-1H-1,2,4-triazol-3(2H)-one
CID 135838251
2-(difluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 136027759
5-ethyl-2-methyl-4H-1,2,4-triazol-3-one
CID 136313162
2-(fluoromethyl)-5-methyl-4H-1,2,4-triazol-3-one
CID 141030861
3,4-Dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one
CID 18726736
2-ethyl-5-methyl-4H-1,2,4-triazol-3-one
CID 135722089
5-tert-butyl-2-methyl-4H-1,2,4-triazol-3-one
CID 135733695
3-isopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 136057924

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4H-1,2,4-triazol-3-one;molecular hydrogen?
The IUPAC name of 2,5-dimethyl-4H-1,2,4-triazol-3-one;molecular hydrogen (CID 171513833) is 2,5-dimethyl-4H-1,2,4-triazol-3-one;molecular hydrogen.
What is the SMILES notation for 2,5-dimethyl-4H-1,2,4-triazol-3-one;molecular hydrogen?
The canonical SMILES for 2,5-dimethyl-4H-1,2,4-triazol-3-one;molecular hydrogen is Cc1nn(C)c(=O)[nH]1.[H][H].
What is the InChIKey of 2,5-dimethyl-4H-1,2,4-triazol-3-one;molecular hydrogen?
The InChIKey is LJTJUOCNXJBRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O.H2/c1-3-5-4(8)7(2)6-3;/h1-2H3,(H,5,6,8);1H.
What are the key properties of 2,5-dimethyl-4H-1,2,4-triazol-3-one;molecular hydrogen?
2,5-dimethyl-4H-1,2,4-triazol-3-one;molecular hydrogen has a molecular weight of 115.14 g/mol, XLogP of -0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4H-1,2,4-triazol-3-one;molecular hydrogen is sourced from PubChem (CID 171513833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).