4-pentyl-1H-1,2,4-triazole-5-thione

C7H13N3S — CID 3863752

IUPAC4-pentyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCn1cn[nH]c1=S
InChIInChI=1S/C7H13N3S/c1-2-3-4-5-10-6-8-9-7(10)11/h6H,2-5H2,1H3,(H,9,11)
InChIKeyJMMLVKXMPSIQGW-UHFFFAOYSA-N
MW171.27 g/mol
LogP2.13
Rot. Bonds4

About 4-pentyl-1H-1,2,4-triazole-5-thione

4-pentyl-1H-1,2,4-triazole-5-thione (PubChem CID 3863752) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 4-pentyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-pentyl-1H-1,2,4-triazole-5-thione
PubChem CID3863752
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name4-pentyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCn1cn[nH]c1=S
InChIInChI=1S/C7H13N3S/c1-2-3-4-5-10-6-8-9-7(10)11/h6H,2-5H2,1H3,(H,9,11)
InChIKeyJMMLVKXMPSIQGW-UHFFFAOYSA-N
XLogP2.13
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-pentyl-1H-1,2,4-triazole-5-thione (CID 3863752) is 4-pentyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-pentyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-pentyl-1H-1,2,4-triazole-5-thione is CCCCCn1cn[nH]c1=S.
What is the InChIKey of 4-pentyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JMMLVKXMPSIQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-2-3-4-5-10-6-8-9-7(10)11/h6H,2-5H2,1H3,(H,9,11).
What are the key properties of 4-pentyl-1H-1,2,4-triazole-5-thione?
4-pentyl-1H-1,2,4-triazole-5-thione has a molecular weight of 171.27 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3863752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).