4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione

C6H9N3OS — CID 10397235

IUPAC4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
SMILESOCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C6H9N3OS/c10-3-5-7-8-6(11)9(5)4-1-2-4/h4,10H,1-3H2,(H,8,11)
InChIKeyZPSBIZKALULEOS-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.77
Rot. Bonds2

About 4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 10397235) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is 4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID10397235
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC Name4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
SMILESOCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C6H9N3OS/c10-3-5-7-8-6(11)9(5)4-1-2-4/h4,10H,1-3H2,(H,8,11)
InChIKeyZPSBIZKALULEOS-UHFFFAOYSA-N
XLogP0.77
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid
CID 83886046
4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 115390486
4-cyclopropyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione
CID 107939421
4-cyclopropyl-3-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 103020857
4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 115390275
4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 113300185
4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
CID 27261286
4-cyclohexyl-3-(methylaminomethyl)-1H-1,2,4-triazole-5-thione
CID 83892612
2-cyclobutyl-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 102559086
3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione
CID 4962443
(2R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide
CID 95179177
3-(3-bicyclo[3.1.0]hexanyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 115390269

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione (CID 10397235) is 4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione is OCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZPSBIZKALULEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c10-3-5-7-8-6(11)9(5)4-1-2-4/h4,10H,1-3H2,(H,8,11).
What are the key properties of 4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 171.22 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 10397235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).