4-butyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-1,2,4-triazole

C14H18ClN3OS — CID 54395402

IUPAC4-butyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESCCCCn1cnnc1SCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3OS/c1-2-3-8-18-11-16-17-14(18)20-10-9-19-13-6-4-12(15)5-7-13/h4-7,11H,2-3,8-10H2,1H3
InChIKeyVJORLPNPFCAZGC-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.90
Rot. Bonds8

About 4-butyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-1,2,4-triazole

4-butyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-1,2,4-triazole (PubChem CID 54395402) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 4-butyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-butyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-1,2,4-triazole
PubChem CID54395402
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name4-butyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESCCCCn1cnnc1SCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3OS/c1-2-3-8-18-11-16-17-14(18)20-10-9-19-13-6-4-12(15)5-7-13/h4-7,11H,2-3,8-10H2,1H3
InChIKeyVJORLPNPFCAZGC-UHFFFAOYSA-N
XLogP3.90
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-butyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-butyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-1,2,4-triazole (CID 54395402) is 4-butyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-butyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-butyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-1,2,4-triazole is CCCCn1cnnc1SCCOc1ccc(Cl)cc1.
What is the InChIKey of 4-butyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-1,2,4-triazole?
The InChIKey is VJORLPNPFCAZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-2-3-8-18-11-16-17-14(18)20-10-9-19-13-6-4-12(15)5-7-13/h4-7,11H,2-3,8-10H2,1H3.
What are the key properties of 4-butyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-1,2,4-triazole?
4-butyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-1,2,4-triazole has a molecular weight of 311.84 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[2-(4-chlorophenoxy)ethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 54395402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).