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

C18H18F3N5S — CID 133432951

IUPAC3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
SMILESCn1c(Sc2ccc(C(F)(F)F)nn2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H18F3N5S/c1-17(2,3)12-7-5-11(6-8-12)15-24-25-16(26(15)4)27-14-10-9-13(22-23-14)18(19,20)21/h5-10H,1-4H3
InChIKeyRAHGOSJEKUBWPD-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.74
Rot. Bonds3

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

3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine (PubChem CID 133432951) has the molecular formula C18H18F3N5S and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Name3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
PubChem CID133432951
Molecular FormulaC18H18F3N5S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
SMILESCn1c(Sc2ccc(C(F)(F)F)nn2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H18F3N5S/c1-17(2,3)12-7-5-11(6-8-12)15-24-25-16(26(15)4)27-14-10-9-13(22-23-14)18(19,20)21/h5-10H,1-4H3
InChIKeyRAHGOSJEKUBWPD-UHFFFAOYSA-N
XLogP4.74
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133432792
3-tert-butyl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine
CID 133420653
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 2048570
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 78840256
1-(4-tert-butylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7906213
3-thiophen-2-yl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine
CID 133420658
N-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide
CID 4963486
3,5,6-trimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 133416043
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 5113267
3-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133420874
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7814184
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2041836

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine?
The IUPAC name of 3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine (CID 133432951) is 3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine.
What is the SMILES notation for 3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine?
The canonical SMILES for 3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine is Cn1c(Sc2ccc(C(F)(F)F)nn2)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine?
The InChIKey is RAHGOSJEKUBWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5S/c1-17(2,3)12-7-5-11(6-8-12)15-24-25-16(26(15)4)27-14-10-9-13(22-23-14)18(19,20)21/h5-10H,1-4H3.
What are the key properties of 3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine?
3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine has a molecular weight of 393.44 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 133432951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).