5-tert-butyl-3-hexylsulfanyl-1H-1,2,4-triazole

C12H23N3S — CID 57403980

IUPAC5-tert-butyl-3-hexylsulfanyl-1H-1,2,4-triazole
SMILESCCCCCCSc1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C12H23N3S/c1-5-6-7-8-9-16-11-13-10(14-15-11)12(2,3)4/h5-9H2,1-4H3,(H,13,14,15)
InChIKeyLWQKHPRCNOMZEK-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.77
Rot. Bonds6

About 5-tert-butyl-3-hexylsulfanyl-1H-1,2,4-triazole

5-tert-butyl-3-hexylsulfanyl-1H-1,2,4-triazole (PubChem CID 57403980) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 5-tert-butyl-3-hexylsulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-tert-butyl-3-hexylsulfanyl-1H-1,2,4-triazole
PubChem CID57403980
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name5-tert-butyl-3-hexylsulfanyl-1H-1,2,4-triazole
SMILESCCCCCCSc1n[nH]c(C(C)(C)C)n1
InChIInChI=1S/C12H23N3S/c1-5-6-7-8-9-16-11-13-10(14-15-11)12(2,3)4/h5-9H2,1-4H3,(H,13,14,15)
InChIKeyLWQKHPRCNOMZEK-UHFFFAOYSA-N
XLogP3.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-tert-butyl-3-hexylsulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-tert-butyl-3-hexylsulfanyl-1H-1,2,4-triazole (CID 57403980) is 5-tert-butyl-3-hexylsulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-tert-butyl-3-hexylsulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-tert-butyl-3-hexylsulfanyl-1H-1,2,4-triazole is CCCCCCSc1n[nH]c(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-3-hexylsulfanyl-1H-1,2,4-triazole?
The InChIKey is LWQKHPRCNOMZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-5-6-7-8-9-16-11-13-10(14-15-11)12(2,3)4/h5-9H2,1-4H3,(H,13,14,15).
What are the key properties of 5-tert-butyl-3-hexylsulfanyl-1H-1,2,4-triazole?
5-tert-butyl-3-hexylsulfanyl-1H-1,2,4-triazole has a molecular weight of 241.40 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-hexylsulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 57403980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).