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

C15H11F4N5O2S — CID 150584486

IUPAC3-[5-(2-fluoro-5-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine
SMILESCc1ccc(F)c(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)nn2)c1
InChIInChI=1S/C15H11F4N5O2S/c1-8-3-4-10(16)9(7-8)13-20-14(15(17,18)19)23-24(13)11-5-6-12(22-21-11)27(2,25)26/h3-7H,1-2H3
InChIKeyIONWOZQBLPVGOQ-UHFFFAOYSA-N
MW401.35 g/mol
LogP2.59
Rot. Bonds3

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

3-[5-(2-fluoro-5-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine (PubChem CID 150584486) has the molecular formula C15H11F4N5O2S and a molecular weight of 401.35 g/mol. Its IUPAC name is 3-[5-(2-fluoro-5-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine.

Molecular Properties

Compound Name3-[5-(2-fluoro-5-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine
PubChem CID150584486
Molecular FormulaC15H11F4N5O2S
Molecular Weight401.35 g/mol
Exact Mass401.06
IUPAC Name3-[5-(2-fluoro-5-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine
SMILESCc1ccc(F)c(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)nn2)c1
InChIInChI=1S/C15H11F4N5O2S/c1-8-3-4-10(16)9(7-8)13-20-14(15(17,18)19)23-24(13)11-5-6-12(22-21-11)27(2,25)26/h3-7H,1-2H3
InChIKeyIONWOZQBLPVGOQ-UHFFFAOYSA-N
XLogP2.59
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine
CID 22226720
3-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine
CID 22226709
6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid
CID 22226860
2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 10431304
6-[5-(3,5-dichloro-4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid
CID 22226819
N-cyclopentyl-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)-3-(trifluoromethyl)pyrazol-5-amine
CID 22499695
2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174714238
2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 151333347
5-methylsulfonyl-2-[5-naphthalen-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 10477108
methanamine;5-methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 22226767
2-[5-(furan-2-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 12991483
6-methyl-2-methylsulfonylquinoline
CID 138563727

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluoro-5-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine?
The IUPAC name of 3-[5-(2-fluoro-5-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine (CID 150584486) is 3-[5-(2-fluoro-5-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine.
What is the SMILES notation for 3-[5-(2-fluoro-5-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine?
The canonical SMILES for 3-[5-(2-fluoro-5-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine is Cc1ccc(F)c(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)nn2)c1.
What is the InChIKey of 3-[5-(2-fluoro-5-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine?
The InChIKey is IONWOZQBLPVGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N5O2S/c1-8-3-4-10(16)9(7-8)13-20-14(15(17,18)19)23-24(13)11-5-6-12(22-21-11)27(2,25)26/h3-7H,1-2H3.
What are the key properties of 3-[5-(2-fluoro-5-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine?
3-[5-(2-fluoro-5-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine has a molecular weight of 401.35 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-fluoro-5-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-6-methylsulfonylpyridazine is sourced from PubChem (CID 150584486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).