5-(4-amino-2-ethoxyphenyl)-N-(4-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine

C18H20FN5O — CID 23582490

IUPAC5-(4-amino-2-ethoxyphenyl)-N-(4-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESCCOc1cc(N)ccc1-c1nnc(N(C)c2ccc(F)cc2)n1C
InChIInChI=1S/C18H20FN5O/c1-4-25-16-11-13(20)7-10-15(16)17-21-22-18(24(17)3)23(2)14-8-5-12(19)6-9-14/h5-11H,4,20H2,1-3H3
InChIKeyJREJFPBVTBKSPJ-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.37
Rot. Bonds5

About 5-(4-amino-2-ethoxyphenyl)-N-(4-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine

5-(4-amino-2-ethoxyphenyl)-N-(4-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine (PubChem CID 23582490) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 5-(4-amino-2-ethoxyphenyl)-N-(4-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4-amino-2-ethoxyphenyl)-N-(4-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
PubChem CID23582490
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name5-(4-amino-2-ethoxyphenyl)-N-(4-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
SMILESCCOc1cc(N)ccc1-c1nnc(N(C)c2ccc(F)cc2)n1C
InChIInChI=1S/C18H20FN5O/c1-4-25-16-11-13(20)7-10-15(16)17-21-22-18(24(17)3)23(2)14-8-5-12(19)6-9-14/h5-11H,4,20H2,1-3H3
InChIKeyJREJFPBVTBKSPJ-UHFFFAOYSA-N
XLogP3.37
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.37
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 5-(4-amino-2-ethoxyphenyl)-N-(4-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4-amino-2-ethoxyphenyl)-N-(4-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine (CID 23582490) is 5-(4-amino-2-ethoxyphenyl)-N-(4-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4-amino-2-ethoxyphenyl)-N-(4-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4-amino-2-ethoxyphenyl)-N-(4-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine is CCOc1cc(N)ccc1-c1nnc(N(C)c2ccc(F)cc2)n1C.
What is the InChIKey of 5-(4-amino-2-ethoxyphenyl)-N-(4-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
The InChIKey is JREJFPBVTBKSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c1-4-25-16-11-13(20)7-10-15(16)17-21-22-18(24(17)3)23(2)14-8-5-12(19)6-9-14/h5-11H,4,20H2,1-3H3.
What are the key properties of 5-(4-amino-2-ethoxyphenyl)-N-(4-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine?
5-(4-amino-2-ethoxyphenyl)-N-(4-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine has a molecular weight of 341.39 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-2-ethoxyphenyl)-N-(4-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 23582490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).