3-butylsulfanyl-4-methyl-5-(oxan-4-yl)-1,2,4-triazole

C12H21N3OS — CID 126565816

IUPAC3-butylsulfanyl-4-methyl-5-(oxan-4-yl)-1,2,4-triazole
SMILESCCCCSc1nnc(C2CCOCC2)n1C
InChIInChI=1S/C12H21N3OS/c1-3-4-9-17-12-14-13-11(15(12)2)10-5-7-16-8-6-10/h10H,3-9H2,1-2H3
InChIKeyJUYWREXNWZYICS-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.60
Rot. Bonds5

About 3-butylsulfanyl-4-methyl-5-(oxan-4-yl)-1,2,4-triazole

3-butylsulfanyl-4-methyl-5-(oxan-4-yl)-1,2,4-triazole (PubChem CID 126565816) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 3-butylsulfanyl-4-methyl-5-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-butylsulfanyl-4-methyl-5-(oxan-4-yl)-1,2,4-triazole
PubChem CID126565816
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name3-butylsulfanyl-4-methyl-5-(oxan-4-yl)-1,2,4-triazole
SMILESCCCCSc1nnc(C2CCOCC2)n1C
InChIInChI=1S/C12H21N3OS/c1-3-4-9-17-12-14-13-11(15(12)2)10-5-7-16-8-6-10/h10H,3-9H2,1-2H3
InChIKeyJUYWREXNWZYICS-UHFFFAOYSA-N
XLogP2.60
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-butylsulfanyl-4-methyl-5-(oxan-4-yl)-1,2,4-triazole 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-butylsulfanyl-4-methyl-5-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 3-butylsulfanyl-4-methyl-5-(oxan-4-yl)-1,2,4-triazole (CID 126565816) is 3-butylsulfanyl-4-methyl-5-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 3-butylsulfanyl-4-methyl-5-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 3-butylsulfanyl-4-methyl-5-(oxan-4-yl)-1,2,4-triazole is CCCCSc1nnc(C2CCOCC2)n1C.
What is the InChIKey of 3-butylsulfanyl-4-methyl-5-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is JUYWREXNWZYICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-3-4-9-17-12-14-13-11(15(12)2)10-5-7-16-8-6-10/h10H,3-9H2,1-2H3.
What are the key properties of 3-butylsulfanyl-4-methyl-5-(oxan-4-yl)-1,2,4-triazole?
3-butylsulfanyl-4-methyl-5-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 255.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-4-methyl-5-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 126565816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).