5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole

C21H18F3N3S — CID 150763661

IUPAC5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole
SMILESCCc1sc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)nc1C
InChIInChI=1S/C21H18F3N3S/c1-3-19-13(2)25-20(28-19)16-8-5-9-18-17(16)12-27(26-18)11-14-6-4-7-15(10-14)21(22,23)24/h4-10,12H,3,11H2,1-2H3
InChIKeyJYIYRFLVGVFFCQ-UHFFFAOYSA-N
MW401.46 g/mol
LogP6.10
Rot. Bonds4

About 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole

5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole (PubChem CID 150763661) has the molecular formula C21H18F3N3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole
PubChem CID150763661
Molecular FormulaC21H18F3N3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole
SMILESCCc1sc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)nc1C
InChIInChI=1S/C21H18F3N3S/c1-3-19-13(2)25-20(28-19)16-8-5-9-18-17(16)12-27(26-18)11-14-6-4-7-15(10-14)21(22,23)24/h4-10,12H,3,11H2,1-2H3
InChIKeyJYIYRFLVGVFFCQ-UHFFFAOYSA-N
XLogP6.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole?
The IUPAC name of 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole (CID 150763661) is 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole.
What is the SMILES notation for 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole?
The canonical SMILES for 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole is CCc1sc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)nc1C.
What is the InChIKey of 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole?
The InChIKey is JYIYRFLVGVFFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3S/c1-3-19-13(2)25-20(28-19)16-8-5-9-18-17(16)12-27(26-18)11-14-6-4-7-15(10-14)21(22,23)24/h4-10,12H,3,11H2,1-2H3.
What are the key properties of 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole?
5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole has a molecular weight of 401.46 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-methyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]-1,3-thiazole is sourced from PubChem (CID 150763661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).