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

C10H17N3S — CID 107180069

IUPAC5-(2,2-dimethylcyclohexyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC1(C)CCCCC1c1nc(=S)[nH][nH]1
InChIInChI=1S/C10H17N3S/c1-10(2)6-4-3-5-7(10)8-11-9(14)13-12-8/h7H,3-6H2,1-2H3,(H2,11,12,13,14)
InChIKeyCHZCTPICLULEDD-UHFFFAOYSA-N
MW211.33 g/mol
LogP3.15
Rot. Bonds1

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

5-(2,2-dimethylcyclohexyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 107180069) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 5-(2,2-dimethylcyclohexyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2,2-dimethylcyclohexyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID107180069
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name5-(2,2-dimethylcyclohexyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC1(C)CCCCC1c1nc(=S)[nH][nH]1
InChIInChI=1S/C10H17N3S/c1-10(2)6-4-3-5-7(10)8-11-9(14)13-12-8/h7H,3-6H2,1-2H3,(H2,11,12,13,14)
InChIKeyCHZCTPICLULEDD-UHFFFAOYSA-N
XLogP3.15
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2,2-dimethylcyclohexyl)-2-methyl-1H-1,2,4-triazole-3-thione
CID 107180095
3-cyclopropyl-5-(2,2-dimethylcyclopentyl)-1H-1,2,4-triazole
CID 107180038
2-(2,2-dimethylcyclohexyl)-N-methyl-1H-imidazo[4,5-b]pyridin-5-amine
CID 107180182
2-(2,2-dimethylcyclohexyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazole
CID 107186425
(3R)-1-[5-(2,2-dimethylcyclohexyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 107176930
6-bromo-2-(2,2-dimethylcyclohexyl)-1H-benzimidazol-4-amine
CID 107178979
2-(2,2-dimethylcyclohexyl)-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid
CID 107186436
2-(2,2-dimethylcyclopentyl)-4-methyl-4,5,6,7-tetrahydro-1H-benzimidazole
CID 107186419
2,2-dimethylcyclohexan-1-ol
CID 557637
2-(2,2-dimethylcyclopentyl)-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazole
CID 107186427
6-(2,2-dimethylcyclopentyl)-1,3,5-triazine-2,4-diamine
CID 107176876
4-chloro-2-(2,2-dimethylcyclopentyl)-1H-benzimidazole
CID 107180154

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylcyclohexyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2,2-dimethylcyclohexyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 107180069) is 5-(2,2-dimethylcyclohexyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2,2-dimethylcyclohexyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2,2-dimethylcyclohexyl)-1,2-dihydro-1,2,4-triazole-3-thione is CC1(C)CCCCC1c1nc(=S)[nH][nH]1.
What is the InChIKey of 5-(2,2-dimethylcyclohexyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is CHZCTPICLULEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-10(2)6-4-3-5-7(10)8-11-9(14)13-12-8/h7H,3-6H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 5-(2,2-dimethylcyclohexyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(2,2-dimethylcyclohexyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 211.33 g/mol, XLogP of 3.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylcyclohexyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 107180069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).