5-amino-N-hexyl-1,2,4-triazole-1-carbothioamide

C9H17N5S — CID 10775687

IUPAC5-amino-N-hexyl-1,2,4-triazole-1-carbothioamide
SMILESCCCCCCNC(=S)n1ncnc1N
InChIInChI=1S/C9H17N5S/c1-2-3-4-5-6-11-9(15)14-8(10)12-7-13-14/h7H,2-6H2,1H3,(H,11,15)(H2,10,12,13)
InChIKeyFCJWVARYJHDXAF-UHFFFAOYSA-N
MW227.34 g/mol
LogP1.16
Rot. Bonds5

About 5-amino-N-hexyl-1,2,4-triazole-1-carbothioamide

5-amino-N-hexyl-1,2,4-triazole-1-carbothioamide (PubChem CID 10775687) has the molecular formula C9H17N5S and a molecular weight of 227.34 g/mol. Its IUPAC name is 5-amino-N-hexyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-N-hexyl-1,2,4-triazole-1-carbothioamide
PubChem CID10775687
Molecular FormulaC9H17N5S
Molecular Weight227.34 g/mol
Exact Mass227.12
IUPAC Name5-amino-N-hexyl-1,2,4-triazole-1-carbothioamide
SMILESCCCCCCNC(=S)n1ncnc1N
InChIInChI=1S/C9H17N5S/c1-2-3-4-5-6-11-9(15)14-8(10)12-7-13-14/h7H,2-6H2,1H3,(H,11,15)(H2,10,12,13)
InChIKeyFCJWVARYJHDXAF-UHFFFAOYSA-N
XLogP1.16
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.34
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-amino-N-hexyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-N-hexyl-1,2,4-triazole-1-carbothioamide (CID 10775687) is 5-amino-N-hexyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-N-hexyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-N-hexyl-1,2,4-triazole-1-carbothioamide is CCCCCCNC(=S)n1ncnc1N.
What is the InChIKey of 5-amino-N-hexyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is FCJWVARYJHDXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5S/c1-2-3-4-5-6-11-9(15)14-8(10)12-7-13-14/h7H,2-6H2,1H3,(H,11,15)(H2,10,12,13).
What are the key properties of 5-amino-N-hexyl-1,2,4-triazole-1-carbothioamide?
5-amino-N-hexyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 227.34 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-hexyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10775687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).