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

C8H15N3OS — CID 174505927

IUPAC3-(ethoxymethyl)-4-ethyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCCOCC1=NNC(C=S)N1CC
InChIInChI=1S/C8H15N3OS/c1-3-11-7(5-12-4-2)9-10-8(11)6-13/h6,8,10H,3-5H2,1-2H3
InChIKeyKMWSTCKPILHGFW-UHFFFAOYSA-N
MW201.29 g/mol
LogP0.59
Rot. Bonds5

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

3-(ethoxymethyl)-4-ethyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (PubChem CID 174505927) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-(ethoxymethyl)-4-ethyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.

Molecular Properties

Compound Name3-(ethoxymethyl)-4-ethyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
PubChem CID174505927
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name3-(ethoxymethyl)-4-ethyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCCOCC1=NNC(C=S)N1CC
InChIInChI=1S/C8H15N3OS/c1-3-11-7(5-12-4-2)9-10-8(11)6-13/h6,8,10H,3-5H2,1-2H3
InChIKeyKMWSTCKPILHGFW-UHFFFAOYSA-N
XLogP0.59
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.59
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

3-(ethoxymethyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 87258042
3-(Methoxymethyl)-4,5-dimethyl-1,5-dihydro-1,2,4-triazole
CID 174253990
4-Ethyl-3-(methoxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
CID 174506018
4-Ethyl-3-(hydroxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
CID 174506027
4-ethyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione
CID 107939409
3-(ethoxymethyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391195
4-(2-ethoxyethyl)-5-(methoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 165463705

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-4-ethyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The IUPAC name of 3-(ethoxymethyl)-4-ethyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (CID 174505927) is 3-(ethoxymethyl)-4-ethyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.
What is the SMILES notation for 3-(ethoxymethyl)-4-ethyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The canonical SMILES for 3-(ethoxymethyl)-4-ethyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is CCOCC1=NNC(C=S)N1CC.
What is the InChIKey of 3-(ethoxymethyl)-4-ethyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The InChIKey is KMWSTCKPILHGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-3-11-7(5-12-4-2)9-10-8(11)6-13/h6,8,10H,3-5H2,1-2H3.
What are the key properties of 3-(ethoxymethyl)-4-ethyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
3-(ethoxymethyl)-4-ethyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde has a molecular weight of 201.29 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-4-ethyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is sourced from PubChem (CID 174505927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).