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

C19H19F3N4O — CID 70247155

IUPAC4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline
SMILESCCn1c(-c2ccc(N)cc2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C19H19F3N4O/c1-4-26-17(11-5-7-13(23)8-6-11)24-25-18(26)19(2,3)27-16-14(21)9-12(20)10-15(16)22/h5-10H,4,23H2,1-3H3
InChIKeyJSSIHMUVEIPEPV-UHFFFAOYSA-N
MW376.38 g/mol
LogP4.28
Rot. Bonds5

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

4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline (PubChem CID 70247155) has the molecular formula C19H19F3N4O and a molecular weight of 376.38 g/mol. Its IUPAC name is 4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline
PubChem CID70247155
Molecular FormulaC19H19F3N4O
Molecular Weight376.38 g/mol
Exact Mass376.15
IUPAC Name4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline
SMILESCCn1c(-c2ccc(N)cc2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C19H19F3N4O/c1-4-26-17(11-5-7-13(23)8-6-11)24-25-18(26)19(2,3)27-16-14(21)9-12(20)10-15(16)22/h5-10H,4,23H2,1-3H3
InChIKeyJSSIHMUVEIPEPV-UHFFFAOYSA-N
XLogP4.28
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline (CID 70247155) is 4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline is CCn1c(-c2ccc(N)cc2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is JSSIHMUVEIPEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O/c1-4-26-17(11-5-7-13(23)8-6-11)24-25-18(26)19(2,3)27-16-14(21)9-12(20)10-15(16)22/h5-10H,4,23H2,1-3H3.
What are the key properties of 4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline?
4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 376.38 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 70247155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).