4-tert-butyl-3-(2,2-dimethylcyclopropyl)-1H-1,2,4-triazole-5-thione

C11H19N3S — CID 107002080

IUPAC4-tert-butyl-3-(2,2-dimethylcyclopropyl)-1H-1,2,4-triazole-5-thione
SMILESCC1(C)CC1c1n[nH]c(=S)n1C(C)(C)C
InChIInChI=1S/C11H19N3S/c1-10(2,3)14-8(12-13-9(14)15)7-6-11(7,4)5/h7H,6H2,1-5H3,(H,13,15)
InChIKeyPDCJBKYFFCVONA-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.21
Rot. Bonds1

About 4-tert-butyl-3-(2,2-dimethylcyclopropyl)-1H-1,2,4-triazole-5-thione

4-tert-butyl-3-(2,2-dimethylcyclopropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 107002080) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 4-tert-butyl-3-(2,2-dimethylcyclopropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-tert-butyl-3-(2,2-dimethylcyclopropyl)-1H-1,2,4-triazole-5-thione
PubChem CID107002080
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name4-tert-butyl-3-(2,2-dimethylcyclopropyl)-1H-1,2,4-triazole-5-thione
SMILESCC1(C)CC1c1n[nH]c(=S)n1C(C)(C)C
InChIInChI=1S/C11H19N3S/c1-10(2,3)14-8(12-13-9(14)15)7-6-11(7,4)5/h7H,6H2,1-5H3,(H,13,15)
InChIKeyPDCJBKYFFCVONA-UHFFFAOYSA-N
XLogP3.21
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.21
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 4-tert-butyl-3-(2,2-dimethylcyclopropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-tert-butyl-3-(2,2-dimethylcyclopropyl)-1H-1,2,4-triazole-5-thione (CID 107002080) is 4-tert-butyl-3-(2,2-dimethylcyclopropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-tert-butyl-3-(2,2-dimethylcyclopropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-tert-butyl-3-(2,2-dimethylcyclopropyl)-1H-1,2,4-triazole-5-thione is CC1(C)CC1c1n[nH]c(=S)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-(2,2-dimethylcyclopropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PDCJBKYFFCVONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-10(2,3)14-8(12-13-9(14)15)7-6-11(7,4)5/h7H,6H2,1-5H3,(H,13,15).
What are the key properties of 4-tert-butyl-3-(2,2-dimethylcyclopropyl)-1H-1,2,4-triazole-5-thione?
4-tert-butyl-3-(2,2-dimethylcyclopropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 225.36 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(2,2-dimethylcyclopropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 107002080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).