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

C5H9N3O — CID 135722089

IUPAC2-ethyl-5-methyl-4H-1,2,4-triazol-3-one
SMILESCCn1nc(C)[nH]c1=O
InChIInChI=1S/C5H9N3O/c1-3-8-5(9)6-4(2)7-8/h3H2,1-2H3,(H,6,7,9)
InChIKeyCDGBHTNEMANRMQ-UHFFFAOYSA-N
MW127.15 g/mol
LogP-0.10
Rot. Bonds1

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

2-ethyl-5-methyl-4H-1,2,4-triazol-3-one (PubChem CID 135722089) has the molecular formula C5H9N3O and a molecular weight of 127.15 g/mol. Its IUPAC name is 2-ethyl-5-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-ethyl-5-methyl-4H-1,2,4-triazol-3-one
PubChem CID135722089
Molecular FormulaC5H9N3O
Molecular Weight127.15 g/mol
Exact Mass127.07
IUPAC Name2-ethyl-5-methyl-4H-1,2,4-triazol-3-one
SMILESCCn1nc(C)[nH]c1=O
InChIInChI=1S/C5H9N3O/c1-3-8-5(9)6-4(2)7-8/h3H2,1-2H3,(H,6,7,9)
InChIKeyCDGBHTNEMANRMQ-UHFFFAOYSA-N
XLogP-0.10
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.15
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
2-ethyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one
CID 162568021
3,4-Dimethyl-1,4-dihydro-1,2,4-triazol-4-ium-5-one
CID 18726736
2-Ethyl-4,5-dimethyl-1,2,4-triazol-3-one
CID 20731847
2-Ethyl-4,4,5-trimethyl-1,2,4-triazol-4-ium-3-one
CID 58975915
1-N,4-N-diethyl-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 71487731
3-isopropyl-1-methyl-1H-1,2,4-triazol-5(4H)-one
CID 136057924

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-ethyl-5-methyl-4H-1,2,4-triazol-3-one (CID 135722089) is 2-ethyl-5-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-ethyl-5-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-ethyl-5-methyl-4H-1,2,4-triazol-3-one is CCn1nc(C)[nH]c1=O.
What is the InChIKey of 2-ethyl-5-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is CDGBHTNEMANRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O/c1-3-8-5(9)6-4(2)7-8/h3H2,1-2H3,(H,6,7,9).
What are the key properties of 2-ethyl-5-methyl-4H-1,2,4-triazol-3-one?
2-ethyl-5-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 127.15 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135722089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).