5-(8-butylsulfanyl-3-methyloctan-3-yl)-1H-1,2,4-triazol-3-amine

C15H30N4S — CID 19912068

IUPAC5-(8-butylsulfanyl-3-methyloctan-3-yl)-1H-1,2,4-triazol-3-amine
SMILESCCCCSCCCCCC(C)(CC)c1nc(N)n[nH]1
InChIInChI=1S/C15H30N4S/c1-4-6-11-20-12-9-7-8-10-15(3,5-2)13-17-14(16)19-18-13/h4-12H2,1-3H3,(H3,16,17,18,19)
InChIKeyUWEDBDMCULFDQB-UHFFFAOYSA-N
MW298.50 g/mol
LogP4.15
Rot. Bonds11

About 5-(8-butylsulfanyl-3-methyloctan-3-yl)-1H-1,2,4-triazol-3-amine

5-(8-butylsulfanyl-3-methyloctan-3-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 19912068) has the molecular formula C15H30N4S and a molecular weight of 298.50 g/mol. Its IUPAC name is 5-(8-butylsulfanyl-3-methyloctan-3-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(8-butylsulfanyl-3-methyloctan-3-yl)-1H-1,2,4-triazol-3-amine
PubChem CID19912068
Molecular FormulaC15H30N4S
Molecular Weight298.50 g/mol
Exact Mass298.22
IUPAC Name5-(8-butylsulfanyl-3-methyloctan-3-yl)-1H-1,2,4-triazol-3-amine
SMILESCCCCSCCCCCC(C)(CC)c1nc(N)n[nH]1
InChIInChI=1S/C15H30N4S/c1-4-6-11-20-12-9-7-8-10-15(3,5-2)13-17-14(16)19-18-13/h4-12H2,1-3H3,(H3,16,17,18,19)
InChIKeyUWEDBDMCULFDQB-UHFFFAOYSA-N
XLogP4.15
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(8-butylsulfanyl-3-methyloctan-3-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(8-butylsulfanyl-3-methyloctan-3-yl)-1H-1,2,4-triazol-3-amine (CID 19912068) is 5-(8-butylsulfanyl-3-methyloctan-3-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(8-butylsulfanyl-3-methyloctan-3-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(8-butylsulfanyl-3-methyloctan-3-yl)-1H-1,2,4-triazol-3-amine is CCCCSCCCCCC(C)(CC)c1nc(N)n[nH]1.
What is the InChIKey of 5-(8-butylsulfanyl-3-methyloctan-3-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is UWEDBDMCULFDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4S/c1-4-6-11-20-12-9-7-8-10-15(3,5-2)13-17-14(16)19-18-13/h4-12H2,1-3H3,(H3,16,17,18,19).
What are the key properties of 5-(8-butylsulfanyl-3-methyloctan-3-yl)-1H-1,2,4-triazol-3-amine?
5-(8-butylsulfanyl-3-methyloctan-3-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 298.50 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-butylsulfanyl-3-methyloctan-3-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 19912068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).