2-chloro-4-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-5-methoxyaniline

C15H11Cl2FN4O — CID 82569700

IUPAC2-chloro-4-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(-c2c(F)cccc2Cl)n1
InChIInChI=1S/C15H11Cl2FN4O/c1-23-12-6-11(19)9(17)5-7(12)14-20-15(22-21-14)13-8(16)3-2-4-10(13)18/h2-6H,19H2,1H3,(H,20,21,22)
InChIKeyRNQSYHDGYJFKNZ-UHFFFAOYSA-N
MW353.18 g/mol
LogP4.18
Rot. Bonds3

About 2-chloro-4-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-5-methoxyaniline

2-chloro-4-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-5-methoxyaniline (PubChem CID 82569700) has the molecular formula C15H11Cl2FN4O and a molecular weight of 353.18 g/mol. Its IUPAC name is 2-chloro-4-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-5-methoxyaniline.

Molecular Properties

Compound Name2-chloro-4-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
PubChem CID82569700
Molecular FormulaC15H11Cl2FN4O
Molecular Weight353.18 g/mol
Exact Mass352.03
IUPAC Name2-chloro-4-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(-c2c(F)cccc2Cl)n1
InChIInChI=1S/C15H11Cl2FN4O/c1-23-12-6-11(19)9(17)5-7(12)14-20-15(22-21-14)13-8(16)3-2-4-10(13)18/h2-6H,19H2,1H3,(H,20,21,22)
InChIKeyRNQSYHDGYJFKNZ-UHFFFAOYSA-N
XLogP4.18
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
The IUPAC name of 2-chloro-4-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-5-methoxyaniline (CID 82569700) is 2-chloro-4-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-5-methoxyaniline.
What is the SMILES notation for 2-chloro-4-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
The canonical SMILES for 2-chloro-4-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-5-methoxyaniline is COc1cc(N)c(Cl)cc1-c1n[nH]c(-c2c(F)cccc2Cl)n1.
What is the InChIKey of 2-chloro-4-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
The InChIKey is RNQSYHDGYJFKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN4O/c1-23-12-6-11(19)9(17)5-7(12)14-20-15(22-21-14)13-8(16)3-2-4-10(13)18/h2-6H,19H2,1H3,(H,20,21,22).
What are the key properties of 2-chloro-4-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
2-chloro-4-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-5-methoxyaniline has a molecular weight of 353.18 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-5-methoxyaniline is sourced from PubChem (CID 82569700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).