4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylsulfonylthiomorpholine

C9H12Cl2N4O2S2 — CID 81035581

IUPAC4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1c1nc(Cl)nnc1Cl
InChIInChI=1S/C9H12Cl2N4O2S2/c1-2-19(16,17)6-5-18-4-3-15(6)8-7(10)13-14-9(11)12-8/h6H,2-5H2,1H3
InChIKeyWIJQTZGARCASHC-UHFFFAOYSA-N
MW343.26 g/mol
LogP1.49
Rot. Bonds3

About 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylsulfonylthiomorpholine

4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylsulfonylthiomorpholine (PubChem CID 81035581) has the molecular formula C9H12Cl2N4O2S2 and a molecular weight of 343.26 g/mol. Its IUPAC name is 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylsulfonylthiomorpholine
PubChem CID81035581
Molecular FormulaC9H12Cl2N4O2S2
Molecular Weight343.26 g/mol
Exact Mass341.98
IUPAC Name4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1c1nc(Cl)nnc1Cl
InChIInChI=1S/C9H12Cl2N4O2S2/c1-2-19(16,17)6-5-18-4-3-15(6)8-7(10)13-14-9(11)12-8/h6H,2-5H2,1H3
InChIKeyWIJQTZGARCASHC-UHFFFAOYSA-N
XLogP1.49
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylsulfonylthiomorpholine?
The IUPAC name of 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylsulfonylthiomorpholine (CID 81035581) is 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylsulfonylthiomorpholine.
What is the SMILES notation for 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylsulfonylthiomorpholine?
The canonical SMILES for 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylsulfonylthiomorpholine is CCS(=O)(=O)C1CSCCN1c1nc(Cl)nnc1Cl.
What is the InChIKey of 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylsulfonylthiomorpholine?
The InChIKey is WIJQTZGARCASHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N4O2S2/c1-2-19(16,17)6-5-18-4-3-15(6)8-7(10)13-14-9(11)12-8/h6H,2-5H2,1H3.
What are the key properties of 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylsulfonylthiomorpholine?
4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylsulfonylthiomorpholine has a molecular weight of 343.26 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dichloro-1,2,4-triazin-5-yl)-3-ethylsulfonylthiomorpholine is sourced from PubChem (CID 81035581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).