4-ethyl-3-(methoxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde

C7H13N3OS — CID 174506018

IUPAC4-ethyl-3-(methoxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCCN1C(COC)=NNC1C=S
InChIInChI=1S/C7H13N3OS/c1-3-10-6(4-11-2)8-9-7(10)5-12/h5,7,9H,3-4H2,1-2H3
InChIKeyHREDIMDNELPFJN-UHFFFAOYSA-N
MW187.27 g/mol
LogP0.20
Rot. Bonds4

About 4-ethyl-3-(methoxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde

4-ethyl-3-(methoxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (PubChem CID 174506018) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 4-ethyl-3-(methoxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.

Molecular Properties

Compound Name4-ethyl-3-(methoxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
PubChem CID174506018
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name4-ethyl-3-(methoxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCCN1C(COC)=NNC1C=S
InChIInChI=1S/C7H13N3OS/c1-3-10-6(4-11-2)8-9-7(10)5-12/h5,7,9H,3-4H2,1-2H3
InChIKeyHREDIMDNELPFJN-UHFFFAOYSA-N
XLogP0.20
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-5-(methoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 3281955
4-Ethyl-3-(methoxymethyl)-1,5-dihydro-1,2,4-triazole
CID 141238952
3-(Methoxymethyl)-4,5-dimethyl-1,5-dihydro-1,2,4-triazole
CID 174253990
3-(Ethoxymethyl)-4-ethyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
CID 174505927
4-Ethyl-3-(hydroxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
CID 174506027
4-(2-methoxyethyl)-3-(methylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 115391254

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(methoxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The IUPAC name of 4-ethyl-3-(methoxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (CID 174506018) is 4-ethyl-3-(methoxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.
What is the SMILES notation for 4-ethyl-3-(methoxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The canonical SMILES for 4-ethyl-3-(methoxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is CCN1C(COC)=NNC1C=S.
What is the InChIKey of 4-ethyl-3-(methoxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The InChIKey is HREDIMDNELPFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-3-10-6(4-11-2)8-9-7(10)5-12/h5,7,9H,3-4H2,1-2H3.
What are the key properties of 4-ethyl-3-(methoxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
4-ethyl-3-(methoxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde has a molecular weight of 187.27 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(methoxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is sourced from PubChem (CID 174506018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).