3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione

C8H11N3S — CID 4962443

IUPAC3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1C1CC1
InChIInChI=1S/C8H11N3S/c12-8-10-9-7(5-1-2-5)11(8)6-3-4-6/h5-6H,1-4H2,(H,10,12)
InChIKeyPOEHKVJDADUKKD-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.15
Rot. Bonds2

About 3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione

3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 4962443) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID4962443
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1C1CC1
InChIInChI=1S/C8H11N3S/c12-8-10-9-7(5-1-2-5)11(8)6-3-4-6/h5-6H,1-4H2,(H,10,12)
InChIKeyPOEHKVJDADUKKD-UHFFFAOYSA-N
XLogP2.15
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione (CID 4962443) is 3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CC2)n1C1CC1.
What is the InChIKey of 3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is POEHKVJDADUKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c12-8-10-9-7(5-1-2-5)11(8)6-3-4-6/h5-6H,1-4H2,(H,10,12).
What are the key properties of 3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione?
3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 181.26 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4962443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).