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

C9H13N3OS2 — CID 130484221

IUPAC1,4-dithian-2-yl-(3-ethyltriazol-4-yl)methanone
SMILESCCn1nncc1C(=O)C1CSCCS1
InChIInChI=1S/C9H13N3OS2/c1-2-12-7(5-10-11-12)9(13)8-6-14-3-4-15-8/h5,8H,2-4,6H2,1H3
InChIKeyUFOYBAODUFRPQL-UHFFFAOYSA-N
MW243.36 g/mol
LogP1.33
Rot. Bonds3

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

1,4-dithian-2-yl-(3-ethyltriazol-4-yl)methanone (PubChem CID 130484221) has the molecular formula C9H13N3OS2 and a molecular weight of 243.36 g/mol. Its IUPAC name is 1,4-dithian-2-yl-(3-ethyltriazol-4-yl)methanone.

Molecular Properties

Compound Name1,4-dithian-2-yl-(3-ethyltriazol-4-yl)methanone
PubChem CID130484221
Molecular FormulaC9H13N3OS2
Molecular Weight243.36 g/mol
Exact Mass243.05
IUPAC Name1,4-dithian-2-yl-(3-ethyltriazol-4-yl)methanone
SMILESCCn1nncc1C(=O)C1CSCCS1
InChIInChI=1S/C9H13N3OS2/c1-2-12-7(5-10-11-12)9(13)8-6-14-3-4-15-8/h5,8H,2-4,6H2,1H3
InChIKeyUFOYBAODUFRPQL-UHFFFAOYSA-N
XLogP1.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.36
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl-(3-ethyltriazol-4-yl)methanone?
The IUPAC name of 1,4-dithian-2-yl-(3-ethyltriazol-4-yl)methanone (CID 130484221) is 1,4-dithian-2-yl-(3-ethyltriazol-4-yl)methanone.
What is the SMILES notation for 1,4-dithian-2-yl-(3-ethyltriazol-4-yl)methanone?
The canonical SMILES for 1,4-dithian-2-yl-(3-ethyltriazol-4-yl)methanone is CCn1nncc1C(=O)C1CSCCS1.
What is the InChIKey of 1,4-dithian-2-yl-(3-ethyltriazol-4-yl)methanone?
The InChIKey is UFOYBAODUFRPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS2/c1-2-12-7(5-10-11-12)9(13)8-6-14-3-4-15-8/h5,8H,2-4,6H2,1H3.
What are the key properties of 1,4-dithian-2-yl-(3-ethyltriazol-4-yl)methanone?
1,4-dithian-2-yl-(3-ethyltriazol-4-yl)methanone has a molecular weight of 243.36 g/mol, XLogP of 1.33, 3 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-ethyltriazol-4-yl)methanone is sourced from PubChem (CID 130484221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).