3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine

C9H19N5S — CID 28915797

IUPAC3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine
SMILESCCCCc1nnc(SCCCN)n1N
InChIInChI=1S/C9H19N5S/c1-2-3-5-8-12-13-9(14(8)11)15-7-4-6-10/h2-7,10-11H2,1H3
InChIKeySAXRAKNHTWSXMF-UHFFFAOYSA-N
MW229.35 g/mol
LogP0.78
Rot. Bonds7

About 3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine

3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine (PubChem CID 28915797) has the molecular formula C9H19N5S and a molecular weight of 229.35 g/mol. Its IUPAC name is 3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine
PubChem CID28915797
Molecular FormulaC9H19N5S
Molecular Weight229.35 g/mol
Exact Mass229.14
IUPAC Name3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine
SMILESCCCCc1nnc(SCCCN)n1N
InChIInChI=1S/C9H19N5S/c1-2-3-5-8-12-13-9(14(8)11)15-7-4-6-10/h2-7,10-11H2,1H3
InChIKeySAXRAKNHTWSXMF-UHFFFAOYSA-N
XLogP0.78
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminopropylsulfanyl)-5-(ethylsulfanylmethyl)-1,2,4-triazol-4-amine
CID 28915819
3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine
CID 28915821
3-(3-aminopropylsulfanyl)-5-(2-methylpropyl)-1,2,4-triazol-4-amine
CID 28915799
3-butyl-5-[(2,3,6-trichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7746498
3-butyl-5-[(1-ethylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 71995483
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 7732261
3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7746471
3-(2-aminoethylsulfanyl)-5-(2-phenylethyl)-1,2,4-triazol-4-amine
CID 28916016
methyl 4-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 7746474
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzylacetamide
CID 7728816
2-[(4-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 78843173
3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine
CID 19194729

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine (CID 28915797) is 3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine is CCCCc1nnc(SCCCN)n1N.
What is the InChIKey of 3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine?
The InChIKey is SAXRAKNHTWSXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5S/c1-2-3-5-8-12-13-9(14(8)11)15-7-4-6-10/h2-7,10-11H2,1H3.
What are the key properties of 3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine?
3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine has a molecular weight of 229.35 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 28915797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).