5-(4-chlorophenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine

C17H14ClN3O2S2 — CID 73334565

IUPAC5-(4-chlorophenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine
SMILESCSc1nnc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H14ClN3O2S2/c1-24-17-19-15(11-3-7-13(18)8-4-11)16(20-21-17)12-5-9-14(10-6-12)25(2,22)23/h3-10H,1-2H3
InChIKeyODAPOIHAXWDMLE-UHFFFAOYSA-N
MW391.91 g/mol
LogP3.98
Rot. Bonds4

About 5-(4-chlorophenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine

5-(4-chlorophenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine (PubChem CID 73334565) has the molecular formula C17H14ClN3O2S2 and a molecular weight of 391.91 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine
PubChem CID73334565
Molecular FormulaC17H14ClN3O2S2
Molecular Weight391.91 g/mol
Exact Mass391.02
IUPAC Name5-(4-chlorophenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine
SMILESCSc1nnc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C17H14ClN3O2S2/c1-24-17-19-15(11-3-7-13(18)8-4-11)16(20-21-17)12-5-9-14(10-6-12)25(2,22)23/h3-10H,1-2H3
InChIKeyODAPOIHAXWDMLE-UHFFFAOYSA-N
XLogP3.98
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.91
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine?
The IUPAC name of 5-(4-chlorophenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine (CID 73334565) is 5-(4-chlorophenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine.
What is the SMILES notation for 5-(4-chlorophenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine?
The canonical SMILES for 5-(4-chlorophenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine is CSc1nnc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 5-(4-chlorophenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine?
The InChIKey is ODAPOIHAXWDMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S2/c1-24-17-19-15(11-3-7-13(18)8-4-11)16(20-21-17)12-5-9-14(10-6-12)25(2,22)23/h3-10H,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine?
5-(4-chlorophenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine has a molecular weight of 391.91 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine is sourced from PubChem (CID 73334565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).