3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione

C10H17N3S — CID 115389911

IUPAC3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(C2CCCC2)n[nH]c1=S
InChIInChI=1S/C10H17N3S/c1-2-7-13-9(11-12-10(13)14)8-5-3-4-6-8/h8H,2-7H2,1H3,(H,12,14)
InChIKeyZCTAVGZXOCHRIX-UHFFFAOYSA-N
MW211.33 g/mol
LogP3.01
Rot. Bonds3

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

3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389911) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID115389911
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(C2CCCC2)n[nH]c1=S
InChIInChI=1S/C10H17N3S/c1-2-7-13-9(11-12-10(13)14)8-5-3-4-6-8/h8H,2-7H2,1H3,(H,12,14)
InChIKeyZCTAVGZXOCHRIX-UHFFFAOYSA-N
XLogP3.01
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 53.01
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 3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione (CID 115389911) is 3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(C2CCCC2)n[nH]c1=S.
What is the InChIKey of 3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZCTAVGZXOCHRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-2-7-13-9(11-12-10(13)14)8-5-3-4-6-8/h8H,2-7H2,1H3,(H,12,14).
What are the key properties of 3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione?
3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 211.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).