5-(2,2-dimethylcyclohexyl)-2-methyl-1H-1,2,4-triazole-3-thione

C11H19N3S — CID 107180095

IUPAC5-(2,2-dimethylcyclohexyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(C2CCCCC2(C)C)nc1=S
InChIInChI=1S/C11H19N3S/c1-11(2)7-5-4-6-8(11)9-12-10(15)14(3)13-9/h8H,4-7H2,1-3H3,(H,12,13,15)
InChIKeyBVCOLRPUBFHEKK-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.16
Rot. Bonds1

About 5-(2,2-dimethylcyclohexyl)-2-methyl-1H-1,2,4-triazole-3-thione

5-(2,2-dimethylcyclohexyl)-2-methyl-1H-1,2,4-triazole-3-thione (PubChem CID 107180095) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 5-(2,2-dimethylcyclohexyl)-2-methyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2,2-dimethylcyclohexyl)-2-methyl-1H-1,2,4-triazole-3-thione
PubChem CID107180095
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name5-(2,2-dimethylcyclohexyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(C2CCCCC2(C)C)nc1=S
InChIInChI=1S/C11H19N3S/c1-11(2)7-5-4-6-8(11)9-12-10(15)14(3)13-9/h8H,4-7H2,1-3H3,(H,12,13,15)
InChIKeyBVCOLRPUBFHEKK-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
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 5-(2,2-dimethylcyclohexyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2,2-dimethylcyclohexyl)-2-methyl-1H-1,2,4-triazole-3-thione (CID 107180095) is 5-(2,2-dimethylcyclohexyl)-2-methyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2,2-dimethylcyclohexyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2,2-dimethylcyclohexyl)-2-methyl-1H-1,2,4-triazole-3-thione is Cn1[nH]c(C2CCCCC2(C)C)nc1=S.
What is the InChIKey of 5-(2,2-dimethylcyclohexyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The InChIKey is BVCOLRPUBFHEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-11(2)7-5-4-6-8(11)9-12-10(15)14(3)13-9/h8H,4-7H2,1-3H3,(H,12,13,15).
What are the key properties of 5-(2,2-dimethylcyclohexyl)-2-methyl-1H-1,2,4-triazole-3-thione?
5-(2,2-dimethylcyclohexyl)-2-methyl-1H-1,2,4-triazole-3-thione has a molecular weight of 225.36 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylcyclohexyl)-2-methyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 107180095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).