3-methyl-1,4-dihydro-1,2,4-triazol-5-one

C3H5N3O — CID 135429738

IUPAC3-methyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C3H5N3O/c1-2-4-3(7)6-5-2/h1H3,(H2,4,5,6,7)
InChIKeyXLSXXXARCKJHOR-UHFFFAOYSA-N
MW99.09 g/mol
LogP-0.59
Rot. Bonds

About 3-methyl-1,4-dihydro-1,2,4-triazol-5-one

3-methyl-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135429738) has the molecular formula C3H5N3O and a molecular weight of 99.09 g/mol. Its IUPAC name is 3-methyl-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-methyl-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135429738
Molecular FormulaC3H5N3O
Molecular Weight99.09 g/mol
Exact Mass99.04
IUPAC Name3-methyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C3H5N3O/c1-2-4-3(7)6-5-2/h1H3,(H2,4,5,6,7)
InChIKeyXLSXXXARCKJHOR-UHFFFAOYSA-N
XLogP-0.59
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.09
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-propyl-1H-1,2,4-triazol-5(4H)-one
CID 135449528
3-Ethyl-1,4-dihydro-1,2,4-triazol-5-one
CID 135489810
4-Amino-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 575002
3-(Difluoromethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136117637
3-(Iodomethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136478047
Ethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one
CID 141778858
3-Methyl-1,4-dihydro-1,2,4-triazol-5-one;molecular hydrogen
CID 141831916
Ethane;3-methyl-1,4-dihydro-1,2,4-triazol-5-one
CID 141831928
2-amino-5-methyl-4H-1,2,4-triazol-3-one
CID 142182325
Ethane;3-ethyl-1,4-dihydro-1,2,4-triazol-5-one
CID 143054658
5-Methyl-1,4-diaza-2-azanidacyclopent-5-en-3-one;rubidium(1+)
CID 144521912
4-iodo-3-methyl-1H-1,2,4-triazol-5-one
CID 148607597

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-methyl-1,4-dihydro-1,2,4-triazol-5-one (CID 135429738) is 3-methyl-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-methyl-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-methyl-1,4-dihydro-1,2,4-triazol-5-one is Cc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-methyl-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is XLSXXXARCKJHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O/c1-2-4-3(7)6-5-2/h1H3,(H2,4,5,6,7).
What are the key properties of 3-methyl-1,4-dihydro-1,2,4-triazol-5-one?
3-methyl-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 99.09 g/mol, XLogP of -0.59, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135429738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).