4-[5-[2-[(2,6-dimethyl-3-pyridinyl)oxy]propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluoroaniline

C21H26FN5O — CID 70247161

IUPAC4-[5-[2-[(2,6-dimethyl-3-pyridinyl)oxy]propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluoroaniline
SMILESCc1ccc(OC(C)(C)c2nnc(-c3ccc(N)cc3F)n2C(C)C)c(C)n1
InChIInChI=1S/C21H26FN5O/c1-12(2)27-19(16-9-8-15(23)11-17(16)22)25-26-20(27)21(5,6)28-18-10-7-13(3)24-14(18)4/h7-12H,23H2,1-6H3
InChIKeyHLTGAYOKOXKRQN-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.57
Rot. Bonds5

About 4-[5-[2-[(2,6-dimethyl-3-pyridinyl)oxy]propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluoroaniline

4-[5-[2-[(2,6-dimethyl-3-pyridinyl)oxy]propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluoroaniline (PubChem CID 70247161) has the molecular formula C21H26FN5O and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[5-[2-[(2,6-dimethyl-3-pyridinyl)oxy]propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[5-[2-[(2,6-dimethyl-3-pyridinyl)oxy]propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluoroaniline
PubChem CID70247161
Molecular FormulaC21H26FN5O
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC Name4-[5-[2-[(2,6-dimethyl-3-pyridinyl)oxy]propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluoroaniline
SMILESCc1ccc(OC(C)(C)c2nnc(-c3ccc(N)cc3F)n2C(C)C)c(C)n1
InChIInChI=1S/C21H26FN5O/c1-12(2)27-19(16-9-8-15(23)11-17(16)22)25-26-20(27)21(5,6)28-18-10-7-13(3)24-14(18)4/h7-12H,23H2,1-6H3
InChIKeyHLTGAYOKOXKRQN-UHFFFAOYSA-N
XLogP4.57
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-[2-[(2,6-dimethyl-3-pyridinyl)oxy]propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluoroaniline?
The IUPAC name of 4-[5-[2-[(2,6-dimethyl-3-pyridinyl)oxy]propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluoroaniline (CID 70247161) is 4-[5-[2-[(2,6-dimethyl-3-pyridinyl)oxy]propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluoroaniline.
What is the SMILES notation for 4-[5-[2-[(2,6-dimethyl-3-pyridinyl)oxy]propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluoroaniline?
The canonical SMILES for 4-[5-[2-[(2,6-dimethyl-3-pyridinyl)oxy]propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluoroaniline is Cc1ccc(OC(C)(C)c2nnc(-c3ccc(N)cc3F)n2C(C)C)c(C)n1.
What is the InChIKey of 4-[5-[2-[(2,6-dimethyl-3-pyridinyl)oxy]propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluoroaniline?
The InChIKey is HLTGAYOKOXKRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O/c1-12(2)27-19(16-9-8-15(23)11-17(16)22)25-26-20(27)21(5,6)28-18-10-7-13(3)24-14(18)4/h7-12H,23H2,1-6H3.
What are the key properties of 4-[5-[2-[(2,6-dimethyl-3-pyridinyl)oxy]propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluoroaniline?
4-[5-[2-[(2,6-dimethyl-3-pyridinyl)oxy]propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluoroaniline has a molecular weight of 383.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(2,6-dimethyl-3-pyridinyl)oxy]propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]-3-fluoroaniline is sourced from PubChem (CID 70247161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).