3-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine

C16H14F3N5O2S — CID 22226720

IUPAC3-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine
SMILESCc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)nn2)cc1C
InChIInChI=1S/C16H14F3N5O2S/c1-9-4-5-11(8-10(9)2)14-20-15(16(17,18)19)23-24(14)12-6-7-13(22-21-12)27(3,25)26/h4-8H,1-3H3
InChIKeyCEAPXDHYKRSHSZ-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.76
Rot. Bonds3

About 3-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine

3-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine (PubChem CID 22226720) has the molecular formula C16H14F3N5O2S and a molecular weight of 397.38 g/mol. Its IUPAC name is 3-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine.

Molecular Properties

Compound Name3-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine
PubChem CID22226720
Molecular FormulaC16H14F3N5O2S
Molecular Weight397.38 g/mol
Exact Mass397.08
IUPAC Name3-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine
SMILESCc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)nn2)cc1C
InChIInChI=1S/C16H14F3N5O2S/c1-9-4-5-11(8-10(9)2)14-20-15(16(17,18)19)23-24(14)12-6-7-13(22-21-12)27(3,25)26/h4-8H,1-3H3
InChIKeyCEAPXDHYKRSHSZ-UHFFFAOYSA-N
XLogP2.76
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine
CID 22226709
3-[5-(2-fluoro-5-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine
CID 150584486
6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid
CID 22226860
6-[5-(3,5-dichloro-4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid
CID 22226819
5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 10477108
5-[5-(3-chloro-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-2-sulfonamide
CID 69353398
6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid
CID 22226750
5-(4-chloro-3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 10094309
N-cyclopentyl-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)-3-(trifluoromethyl)pyrazol-5-amine
CID 22499695
methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 22226767
N-[4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
CID 10204836
2-[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyrimidine
CID 22226827

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine?
The IUPAC name of 3-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine (CID 22226720) is 3-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine.
What is the SMILES notation for 3-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine?
The canonical SMILES for 3-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine is Cc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)nn2)cc1C.
What is the InChIKey of 3-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine?
The InChIKey is CEAPXDHYKRSHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O2S/c1-9-4-5-11(8-10(9)2)14-20-15(16(17,18)19)23-24(14)12-6-7-13(22-21-12)27(3,25)26/h4-8H,1-3H3.
What are the key properties of 3-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine?
3-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine has a molecular weight of 397.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine is sourced from PubChem (CID 22226720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).