(3-ethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone

C12H19N3OS2 — CID 114686142

IUPAC(3-ethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone
SMILESCCCn1nncc1C(=O)C1SCCSC1CC
InChIInChI=1S/C12H19N3OS2/c1-3-5-15-9(8-13-14-15)11(16)12-10(4-2)17-6-7-18-12/h8,10,12H,3-7H2,1-2H3
InChIKeySICKTDZPLNXHJO-UHFFFAOYSA-N
MW285.44 g/mol
LogP2.50
Rot. Bonds5

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

(3-ethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone (PubChem CID 114686142) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is (3-ethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone
PubChem CID114686142
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone
SMILESCCCn1nncc1C(=O)C1SCCSC1CC
InChIInChI=1S/C12H19N3OS2/c1-3-5-15-9(8-13-14-15)11(16)12-10(4-2)17-6-7-18-12/h8,10,12H,3-7H2,1-2H3
InChIKeySICKTDZPLNXHJO-UHFFFAOYSA-N
XLogP2.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3-ethyl-1,4-dithian-2-yl)-(3-propyltriazol-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 (3-ethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone (CID 114686142) is (3-ethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone is CCCn1nncc1C(=O)C1SCCSC1CC.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone?
The InChIKey is SICKTDZPLNXHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-3-5-15-9(8-13-14-15)11(16)12-10(4-2)17-6-7-18-12/h8,10,12H,3-7H2,1-2H3.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone?
(3-ethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone has a molecular weight of 285.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,4-dithian-2-yl)-(3-propyltriazol-4-yl)methanone is sourced from PubChem (CID 114686142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).