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

C19H20F2N4O — CID 70248999

IUPAC4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]aniline
SMILESCCn1c(-c2ccc(N)cc2)nnc1C(C)(C)Oc1c(F)cccc1F
InChIInChI=1S/C19H20F2N4O/c1-4-25-17(12-8-10-13(22)11-9-12)23-24-18(25)19(2,3)26-16-14(20)6-5-7-15(16)21/h5-11H,4,22H2,1-3H3
InChIKeyWOGGKUFYPFYXLY-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.14
Rot. Bonds5

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

4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]aniline (PubChem CID 70248999) has the molecular formula C19H20F2N4O and a molecular weight of 358.39 g/mol. Its IUPAC name is 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]aniline
PubChem CID70248999
Molecular FormulaC19H20F2N4O
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]aniline
SMILESCCn1c(-c2ccc(N)cc2)nnc1C(C)(C)Oc1c(F)cccc1F
InChIInChI=1S/C19H20F2N4O/c1-4-25-17(12-8-10-13(22)11-9-12)23-24-18(25)19(2,3)26-16-14(20)6-5-7-15(16)21/h5-11H,4,22H2,1-3H3
InChIKeyWOGGKUFYPFYXLY-UHFFFAOYSA-N
XLogP4.14
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline
CID 70247155
4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]benzonitrile
CID 58243659
4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]aniline
CID 70248253
5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2H-benzotriazole
CID 58243713
6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2-methyl-1H-benzimidazole
CID 58243752
3-chloro-4-[4-ethyl-5-[2-(4-fluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]aniline
CID 70247320
5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-4-cyclopropyl-1,3-thiazol-2-amine
CID 58243640
4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 58244238
3-(2-ethylsulfonylphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
CID 58243950
5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597491
4-[2-(2,6-difluorophenoxy)-9-ethylpurin-8-yl]-2-methylaniline
CID 87828182
4-[5-[2-(4-chloro-2-fluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-3-fluorobenzonitrile
CID 58244154

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]aniline (CID 70248999) is 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]aniline is CCn1c(-c2ccc(N)cc2)nnc1C(C)(C)Oc1c(F)cccc1F.
What is the InChIKey of 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]aniline?
The InChIKey is WOGGKUFYPFYXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O/c1-4-25-17(12-8-10-13(22)11-9-12)23-24-18(25)19(2,3)26-16-14(20)6-5-7-15(16)21/h5-11H,4,22H2,1-3H3.
What are the key properties of 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]aniline?
4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]aniline has a molecular weight of 358.39 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 70248999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).