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

C9H13N3OS — CID 115390396

IUPAC4-cyclopropyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
SMILESOC1CC(c2n[nH]c(=S)n2C2CC2)C1
InChIInChI=1S/C9H13N3OS/c13-7-3-5(4-7)8-10-11-9(14)12(8)6-1-2-6/h5-7,13H,1-4H2,(H,11,14)
InChIKeyVETDHTGVVUYQEE-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.51
Rot. Bonds2

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

4-cyclopropyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390396) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-cyclopropyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
PubChem CID115390396
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name4-cyclopropyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
SMILESOC1CC(c2n[nH]c(=S)n2C2CC2)C1
InChIInChI=1S/C9H13N3OS/c13-7-3-5(4-7)8-10-11-9(14)12(8)6-1-2-6/h5-7,13H,1-4H2,(H,11,14)
InChIKeyVETDHTGVVUYQEE-UHFFFAOYSA-N
XLogP1.51
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione (CID 115390396) is 4-cyclopropyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione is OC1CC(c2n[nH]c(=S)n2C2CC2)C1.
What is the InChIKey of 4-cyclopropyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VETDHTGVVUYQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c13-7-3-5(4-7)8-10-11-9(14)12(8)6-1-2-6/h5-7,13H,1-4H2,(H,11,14).
What are the key properties of 4-cyclopropyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 211.29 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).