3-[cyclopropyl(ethoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one

C8H13N3O2 — CID 136965367

IUPAC3-[cyclopropyl(ethoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOC(c1n[nH]c(=O)[nH]1)C1CC1
InChIInChI=1S/C8H13N3O2/c1-2-13-6(5-3-4-5)7-9-8(12)11-10-7/h5-6H,2-4H2,1H3,(H2,9,10,11,12)
InChIKeyCIKYLHZAIHGICI-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.59
Rot. Bonds4

About 3-[cyclopropyl(ethoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[cyclopropyl(ethoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136965367) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-[cyclopropyl(ethoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[cyclopropyl(ethoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136965367
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name3-[cyclopropyl(ethoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCOC(c1n[nH]c(=O)[nH]1)C1CC1
InChIInChI=1S/C8H13N3O2/c1-2-13-6(5-3-4-5)7-9-8(12)11-10-7/h5-6H,2-4H2,1H3,(H2,9,10,11,12)
InChIKeyCIKYLHZAIHGICI-UHFFFAOYSA-N
XLogP0.59
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-Methoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965364
3-(1-Methoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965365
3-(1-Ethoxypropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965368
3-(1-Methoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965369
3-(1-Ethoxybutyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965370
3-[Cyclopropyl(methoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136965371
3-(1-Ethoxy-2-methylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965372
3-(1-Ethoxy-2,2-dimethylpropyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136965374

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(ethoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[cyclopropyl(ethoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136965367) is 3-[cyclopropyl(ethoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[cyclopropyl(ethoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[cyclopropyl(ethoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one is CCOC(c1n[nH]c(=O)[nH]1)C1CC1.
What is the InChIKey of 3-[cyclopropyl(ethoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is CIKYLHZAIHGICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-2-13-6(5-3-4-5)7-9-8(12)11-10-7/h5-6H,2-4H2,1H3,(H2,9,10,11,12).
What are the key properties of 3-[cyclopropyl(ethoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[cyclopropyl(ethoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 183.21 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(ethoxy)methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136965367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).