3,4,5,6,7-pentamethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)indole

C18H21F3N4 — CID 22948905

IUPAC3,4,5,6,7-pentamethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)indole
SMILESCc1c(C)c(C)c2c(c1C)c(C)c(C(F)(F)F)n2Cc1ncn(C)n1
InChIInChI=1S/C18H21F3N4/c1-9-10(2)12(4)16-15(11(9)3)13(5)17(18(19,20)21)25(16)7-14-22-8-24(6)23-14/h8H,7H2,1-6H3
InChIKeyAQTWYHXYKDFFTK-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.38
Rot. Bonds2

About 3,4,5,6,7-pentamethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)indole

3,4,5,6,7-pentamethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)indole (PubChem CID 22948905) has the molecular formula C18H21F3N4 and a molecular weight of 350.39 g/mol. Its IUPAC name is 3,4,5,6,7-pentamethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)indole.

Molecular Properties

Compound Name3,4,5,6,7-pentamethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)indole
PubChem CID22948905
Molecular FormulaC18H21F3N4
Molecular Weight350.39 g/mol
Exact Mass350.17
IUPAC Name3,4,5,6,7-pentamethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)indole
SMILESCc1c(C)c(C)c2c(c1C)c(C)c(C(F)(F)F)n2Cc1ncn(C)n1
InChIInChI=1S/C18H21F3N4/c1-9-10(2)12(4)16-15(11(9)3)13(5)17(18(19,20)21)25(16)7-14-22-8-24(6)23-14/h8H,7H2,1-6H3
InChIKeyAQTWYHXYKDFFTK-UHFFFAOYSA-N
XLogP4.38
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7-pentamethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)indole?
The IUPAC name of 3,4,5,6,7-pentamethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)indole (CID 22948905) is 3,4,5,6,7-pentamethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)indole.
What is the SMILES notation for 3,4,5,6,7-pentamethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)indole?
The canonical SMILES for 3,4,5,6,7-pentamethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)indole is Cc1c(C)c(C)c2c(c1C)c(C)c(C(F)(F)F)n2Cc1ncn(C)n1.
What is the InChIKey of 3,4,5,6,7-pentamethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)indole?
The InChIKey is AQTWYHXYKDFFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4/c1-9-10(2)12(4)16-15(11(9)3)13(5)17(18(19,20)21)25(16)7-14-22-8-24(6)23-14/h8H,7H2,1-6H3.
What are the key properties of 3,4,5,6,7-pentamethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)indole?
3,4,5,6,7-pentamethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)indole has a molecular weight of 350.39 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7-pentamethyl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)indole is sourced from PubChem (CID 22948905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).