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

C19H13F3N6OS — CID 133420824

IUPAC3-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
SMILESCOc1ccc(-n2c(Sc3ccc(C(F)(F)F)nn3)nnc2-c2ccccn2)cc1
InChIInChI=1S/C19H13F3N6OS/c1-29-13-7-5-12(6-8-13)28-17(14-4-2-3-11-23-14)26-27-18(28)30-16-10-9-15(24-25-16)19(20,21)22/h2-11H,1H3
InChIKeyYMPXBWYWLSJNLB-UHFFFAOYSA-N
MW430.42 g/mol
LogP4.30
Rot. Bonds5

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

3-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine (PubChem CID 133420824) has the molecular formula C19H13F3N6OS and a molecular weight of 430.42 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
PubChem CID133420824
Molecular FormulaC19H13F3N6OS
Molecular Weight430.42 g/mol
Exact Mass430.08
IUPAC Name3-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
SMILESCOc1ccc(-n2c(Sc3ccc(C(F)(F)F)nn3)nnc2-c2ccccn2)cc1
InChIInChI=1S/C19H13F3N6OS/c1-29-13-7-5-12(6-8-13)28-17(14-4-2-3-11-23-14)26-27-18(28)30-16-10-9-15(24-25-16)19(20,21)22/h2-11H,1H3
InChIKeyYMPXBWYWLSJNLB-UHFFFAOYSA-N
XLogP4.30
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine with MolForge

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Related Compounds

2-[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]pyridine;dihydrate
CID 139068037
5-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yl-1,2,4-thiadiazole
CID 133443960
2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1456142
2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 1456347
3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133420939
N-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1456344
3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133432792
2-[[4-(3-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1456090
4-[4-(4-methoxyphenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 24521386
4-ethyl-5-fluoro-6-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
CID 133420889
2-[[4-(4-ethoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 166223388
3-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133420913

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine?
The IUPAC name of 3-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine (CID 133420824) is 3-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine is COc1ccc(-n2c(Sc3ccc(C(F)(F)F)nn3)nnc2-c2ccccn2)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine?
The InChIKey is YMPXBWYWLSJNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6OS/c1-29-13-7-5-12(6-8-13)28-17(14-4-2-3-11-23-14)26-27-18(28)30-16-10-9-15(24-25-16)19(20,21)22/h2-11H,1H3.
What are the key properties of 3-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine?
3-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine has a molecular weight of 430.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 133420824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).