1,4-dithian-2-yl-(3-methyltriazol-4-yl)methanone

C8H11N3OS2 — CID 114686046

IUPAC1,4-dithian-2-yl-(3-methyltriazol-4-yl)methanone
SMILESCn1nncc1C(=O)C1CSCCS1
InChIInChI=1S/C8H11N3OS2/c1-11-6(4-9-10-11)8(12)7-5-13-2-3-14-7/h4,7H,2-3,5H2,1H3
InChIKeyOPBMYEAYQPJMLL-UHFFFAOYSA-N
MW229.33 g/mol
LogP0.85
Rot. Bonds2

About 1,4-dithian-2-yl-(3-methyltriazol-4-yl)methanone

1,4-dithian-2-yl-(3-methyltriazol-4-yl)methanone (PubChem CID 114686046) has the molecular formula C8H11N3OS2 and a molecular weight of 229.33 g/mol. Its IUPAC name is 1,4-dithian-2-yl-(3-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name1,4-dithian-2-yl-(3-methyltriazol-4-yl)methanone
PubChem CID114686046
Molecular FormulaC8H11N3OS2
Molecular Weight229.33 g/mol
Exact Mass229.03
IUPAC Name1,4-dithian-2-yl-(3-methyltriazol-4-yl)methanone
SMILESCn1nncc1C(=O)C1CSCCS1
InChIInChI=1S/C8H11N3OS2/c1-11-6(4-9-10-11)8(12)7-5-13-2-3-14-7/h4,7H,2-3,5H2,1H3
InChIKeyOPBMYEAYQPJMLL-UHFFFAOYSA-N
XLogP0.85
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,4-dithian-2-yl-(3-methyltriazol-4-yl)methanone 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 1,4-dithian-2-yl-(3-methyltriazol-4-yl)methanone?
The IUPAC name of 1,4-dithian-2-yl-(3-methyltriazol-4-yl)methanone (CID 114686046) is 1,4-dithian-2-yl-(3-methyltriazol-4-yl)methanone.
What is the SMILES notation for 1,4-dithian-2-yl-(3-methyltriazol-4-yl)methanone?
The canonical SMILES for 1,4-dithian-2-yl-(3-methyltriazol-4-yl)methanone is Cn1nncc1C(=O)C1CSCCS1.
What is the InChIKey of 1,4-dithian-2-yl-(3-methyltriazol-4-yl)methanone?
The InChIKey is OPBMYEAYQPJMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS2/c1-11-6(4-9-10-11)8(12)7-5-13-2-3-14-7/h4,7H,2-3,5H2,1H3.
What are the key properties of 1,4-dithian-2-yl-(3-methyltriazol-4-yl)methanone?
1,4-dithian-2-yl-(3-methyltriazol-4-yl)methanone has a molecular weight of 229.33 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl-(3-methyltriazol-4-yl)methanone is sourced from PubChem (CID 114686046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).