3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine

C13H9F3N6S — CID 133432792

IUPAC3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
SMILESCn1c(Sc2ccc(C(F)(F)F)nn2)nnc1-c1ccncc1
InChIInChI=1S/C13H9F3N6S/c1-22-11(8-4-6-17-7-5-8)20-21-12(22)23-10-3-2-9(18-19-10)13(14,15)16/h2-7H,1H3
InChIKeyVZYLLNTYZNVWHY-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.84
Rot. Bonds3

About 3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine

3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine (PubChem CID 133432792) has the molecular formula C13H9F3N6S and a molecular weight of 338.32 g/mol. Its IUPAC name is 3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Name3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
PubChem CID133432792
Molecular FormulaC13H9F3N6S
Molecular Weight338.32 g/mol
Exact Mass338.06
IUPAC Name3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
SMILESCn1c(Sc2ccc(C(F)(F)F)nn2)nnc1-c1ccncc1
InChIInChI=1S/C13H9F3N6S/c1-22-11(8-4-6-17-7-5-8)20-21-12(22)23-10-3-2-9(18-19-10)13(14,15)16/h2-7H,1H3
InChIKeyVZYLLNTYZNVWHY-UHFFFAOYSA-N
XLogP2.84
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133432951
2,3,5,6-tetrafluoro-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 133370833
4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)quinazoline
CID 24566166
3-tert-butyl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine
CID 133420653
3-thiophen-2-yl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine
CID 133420658
3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133432870
3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133420939
[4-methyl-5-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1,2,4-triazol-3-yl]methanol
CID 133385450
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7174259
3-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133420913
3,5,6-trimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 133416043

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine?
The IUPAC name of 3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine (CID 133432792) is 3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine.
What is the SMILES notation for 3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine?
The canonical SMILES for 3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine is Cn1c(Sc2ccc(C(F)(F)F)nn2)nnc1-c1ccncc1.
What is the InChIKey of 3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine?
The InChIKey is VZYLLNTYZNVWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N6S/c1-22-11(8-4-6-17-7-5-8)20-21-12(22)23-10-3-2-9(18-19-10)13(14,15)16/h2-7H,1H3.
What are the key properties of 3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine?
3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine has a molecular weight of 338.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 133432792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).