3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazole-5-thione

C11H19N3S — CID 79363266

IUPAC3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CC1C(C)(C)C1(C)C
InChIInChI=1S/C11H19N3S/c1-7-12-13-9(15)14(7)6-8-10(2,3)11(8,4)5/h8H,6H2,1-5H3,(H,13,15)
InChIKeyWHAONZKGZYRGDO-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.93
Rot. Bonds2

About 3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazole-5-thione

3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 79363266) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID79363266
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1CC1C(C)(C)C1(C)C
InChIInChI=1S/C11H19N3S/c1-7-12-13-9(15)14(7)6-8-10(2,3)11(8,4)5/h8H,6H2,1-5H3,(H,13,15)
InChIKeyWHAONZKGZYRGDO-UHFFFAOYSA-N
XLogP2.93
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 59755600
4-(2,3-dimethylbutyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 64597597
4-(2,2-difluoroethyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 115407727
4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 81040976
4-(3-cyclopentylpropyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 106005765
3-methyl-4-(5-methylhexyl)-1H-1,2,4-triazole-5-thione
CID 115326337
3-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
CID 62642184
3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 17372254
3-ethyl-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 79362670
6-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 79363094
3-amino-4-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 79351234
4-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 115391071

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazole-5-thione (CID 79363266) is 3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1CC1C(C)(C)C1(C)C.
What is the InChIKey of 3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is WHAONZKGZYRGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-7-12-13-9(15)14(7)6-8-10(2,3)11(8,4)5/h8H,6H2,1-5H3,(H,13,15).
What are the key properties of 3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 225.36 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 79363266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).