3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine

C15H21ClN4OS — CID 2213117

IUPAC3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine
SMILESCCCCOc1ccc(Cl)cc1CSc1nnc(CC)n1N
InChIInChI=1S/C15H21ClN4OS/c1-3-5-8-21-13-7-6-12(16)9-11(13)10-22-15-19-18-14(4-2)20(15)17/h6-7,9H,3-5,8,10,17H2,1-2H3
InChIKeyKDNDMIOVUTZCNC-UHFFFAOYSA-N
MW340.88 g/mol
LogP3.68
Rot. Bonds8

About 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine

3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine (PubChem CID 2213117) has the molecular formula C15H21ClN4OS and a molecular weight of 340.88 g/mol. Its IUPAC name is 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine
PubChem CID2213117
Molecular FormulaC15H21ClN4OS
Molecular Weight340.88 g/mol
Exact Mass340.11
IUPAC Name3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine
SMILESCCCCOc1ccc(Cl)cc1CSc1nnc(CC)n1N
InChIInChI=1S/C15H21ClN4OS/c1-3-5-8-21-13-7-6-12(16)9-11(13)10-22-15-19-18-14(4-2)20(15)17/h6-7,9H,3-5,8,10,17H2,1-2H3
InChIKeyKDNDMIOVUTZCNC-UHFFFAOYSA-N
XLogP3.68
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine (CID 2213117) is 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine is CCCCOc1ccc(Cl)cc1CSc1nnc(CC)n1N.
What is the InChIKey of 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine?
The InChIKey is KDNDMIOVUTZCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4OS/c1-3-5-8-21-13-7-6-12(16)9-11(13)10-22-15-19-18-14(4-2)20(15)17/h6-7,9H,3-5,8,10,17H2,1-2H3.
What are the key properties of 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine?
3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine has a molecular weight of 340.88 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 2213117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).