4-cyclopentyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione

C10H17N3S — CID 29073024

IUPAC4-cyclopentyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C10H17N3S/c1-7(2)9-11-12-10(14)13(9)8-5-3-4-6-8/h7-8H,3-6H2,1-2H3,(H,12,14)
InChIKeyPOGXQWYGHQEBIV-UHFFFAOYSA-N
MW211.33 g/mol
LogP3.18
Rot. Bonds2

About 4-cyclopentyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione

4-cyclopentyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 29073024) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 4-cyclopentyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID29073024
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name4-cyclopentyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C10H17N3S/c1-7(2)9-11-12-10(14)13(9)8-5-3-4-6-8/h7-8H,3-6H2,1-2H3,(H,12,14)
InChIKeyPOGXQWYGHQEBIV-UHFFFAOYSA-N
XLogP3.18
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 53.18
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-cyclopentyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 29073024) is 4-cyclopentyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)c1n[nH]c(=S)n1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is POGXQWYGHQEBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-7(2)9-11-12-10(14)13(9)8-5-3-4-6-8/h7-8H,3-6H2,1-2H3,(H,12,14).
What are the key properties of 4-cyclopentyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 211.33 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29073024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).