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

C6H11N3OS — CID 174506027

IUPAC4-ethyl-3-(hydroxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCCN1C(CO)=NNC1C=S
InChIInChI=1S/C6H11N3OS/c1-2-9-5(3-10)7-8-6(9)4-11/h4,6,8,10H,2-3H2,1H3
InChIKeyGIPDPUOFYMKGIN-UHFFFAOYSA-N
MW173.24 g/mol
LogP-0.46
Rot. Bonds3

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

4-ethyl-3-(hydroxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (PubChem CID 174506027) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is 4-ethyl-3-(hydroxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.

Molecular Properties

Compound Name4-ethyl-3-(hydroxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
PubChem CID174506027
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name4-ethyl-3-(hydroxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCCN1C(CO)=NNC1C=S
InChIInChI=1S/C6H11N3OS/c1-2-9-5(3-10)7-8-6(9)4-11/h4,6,8,10H,2-3H2,1H3
InChIKeyGIPDPUOFYMKGIN-UHFFFAOYSA-N
XLogP-0.46
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(hydroxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The IUPAC name of 4-ethyl-3-(hydroxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (CID 174506027) is 4-ethyl-3-(hydroxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.
What is the SMILES notation for 4-ethyl-3-(hydroxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The canonical SMILES for 4-ethyl-3-(hydroxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is CCN1C(CO)=NNC1C=S.
What is the InChIKey of 4-ethyl-3-(hydroxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The InChIKey is GIPDPUOFYMKGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3OS/c1-2-9-5(3-10)7-8-6(9)4-11/h4,6,8,10H,2-3H2,1H3.
What are the key properties of 4-ethyl-3-(hydroxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
4-ethyl-3-(hydroxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde has a molecular weight of 173.24 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(hydroxymethyl)-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is sourced from PubChem (CID 174506027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).