1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indole

C21H19F3N4O — CID 58243811

IUPAC1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indole
SMILESCn1c(-c2cn(C)c3ccccc23)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C21H19F3N4O/c1-21(2,29-18-15(23)9-12(22)10-16(18)24)20-26-25-19(28(20)4)14-11-27(3)17-8-6-5-7-13(14)17/h5-11H,1-4H3
InChIKeyMHKVHMPWWFOSSQ-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.71
Rot. Bonds4

About 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indole

1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indole (PubChem CID 58243811) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indole.

Molecular Properties

Compound Name1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indole
PubChem CID58243811
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indole
SMILESCn1c(-c2cn(C)c3ccccc23)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C21H19F3N4O/c1-21(2,29-18-15(23)9-12(22)10-16(18)24)20-26-25-19(28(20)4)14-11-27(3)17-8-6-5-7-13(14)17/h5-11H,1-4H3
InChIKeyMHKVHMPWWFOSSQ-UHFFFAOYSA-N
XLogP4.71
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indole?
The IUPAC name of 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indole (CID 58243811) is 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indole.
What is the SMILES notation for 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indole?
The canonical SMILES for 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indole is Cn1c(-c2cn(C)c3ccccc23)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indole?
The InChIKey is MHKVHMPWWFOSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-21(2,29-18-15(23)9-12(22)10-16(18)24)20-26-25-19(28(20)4)14-11-27(3)17-8-6-5-7-13(14)17/h5-11H,1-4H3.
What are the key properties of 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indole?
1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indole has a molecular weight of 400.40 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]indole is sourced from PubChem (CID 58243811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).