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

C9H17N3S — CID 154330010

IUPAC4-heptyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCn1cn[nH]c1=S
InChIInChI=1S/C9H17N3S/c1-2-3-4-5-6-7-12-8-10-11-9(12)13/h8H,2-7H2,1H3,(H,11,13)
InChIKeyNDSHXKRPYVEIHU-UHFFFAOYSA-N
MW199.32 g/mol
LogP2.91
Rot. Bonds6

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

4-heptyl-1H-1,2,4-triazole-5-thione (PubChem CID 154330010) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 4-heptyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-heptyl-1H-1,2,4-triazole-5-thione
PubChem CID154330010
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name4-heptyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCn1cn[nH]c1=S
InChIInChI=1S/C9H17N3S/c1-2-3-4-5-6-7-12-8-10-11-9(12)13/h8H,2-7H2,1H3,(H,11,13)
InChIKeyNDSHXKRPYVEIHU-UHFFFAOYSA-N
XLogP2.91
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 52.91
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-heptyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-heptyl-1H-1,2,4-triazole-5-thione (CID 154330010) is 4-heptyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-heptyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-heptyl-1H-1,2,4-triazole-5-thione is CCCCCCCn1cn[nH]c1=S.
What is the InChIKey of 4-heptyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NDSHXKRPYVEIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-2-3-4-5-6-7-12-8-10-11-9(12)13/h8H,2-7H2,1H3,(H,11,13).
What are the key properties of 4-heptyl-1H-1,2,4-triazole-5-thione?
4-heptyl-1H-1,2,4-triazole-5-thione has a molecular weight of 199.32 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 154330010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).