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

C9H15N3S — CID 114548217

IUPAC4-(3,3-dimethylcyclopentyl)-1H-1,2,4-triazole-5-thione
SMILESCC1(C)CCC(n2cn[nH]c2=S)C1
InChIInChI=1S/C9H15N3S/c1-9(2)4-3-7(5-9)12-6-10-11-8(12)13/h6-7H,3-5H2,1-2H3,(H,11,13)
InChIKeyMIKSGSLQDWTLRS-UHFFFAOYSA-N
MW197.31 g/mol
LogP2.69
Rot. Bonds1

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

4-(3,3-dimethylcyclopentyl)-1H-1,2,4-triazole-5-thione (PubChem CID 114548217) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 4-(3,3-dimethylcyclopentyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3,3-dimethylcyclopentyl)-1H-1,2,4-triazole-5-thione
PubChem CID114548217
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name4-(3,3-dimethylcyclopentyl)-1H-1,2,4-triazole-5-thione
SMILESCC1(C)CCC(n2cn[nH]c2=S)C1
InChIInChI=1S/C9H15N3S/c1-9(2)4-3-7(5-9)12-6-10-11-8(12)13/h6-7H,3-5H2,1-2H3,(H,11,13)
InChIKeyMIKSGSLQDWTLRS-UHFFFAOYSA-N
XLogP2.69
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 52.69
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-(3,3-dimethylcyclopentyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3,3-dimethylcyclopentyl)-1H-1,2,4-triazole-5-thione (CID 114548217) is 4-(3,3-dimethylcyclopentyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3,3-dimethylcyclopentyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3,3-dimethylcyclopentyl)-1H-1,2,4-triazole-5-thione is CC1(C)CCC(n2cn[nH]c2=S)C1.
What is the InChIKey of 4-(3,3-dimethylcyclopentyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MIKSGSLQDWTLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-9(2)4-3-7(5-9)12-6-10-11-8(12)13/h6-7H,3-5H2,1-2H3,(H,11,13).
What are the key properties of 4-(3,3-dimethylcyclopentyl)-1H-1,2,4-triazole-5-thione?
4-(3,3-dimethylcyclopentyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 197.31 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylcyclopentyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 114548217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).