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

C16H13Cl2FN4O — CID 82568904

IUPAC2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C16H13Cl2FN4O/c1-24-14-7-13(20)11(18)5-9(14)16-21-15(22-23-16)6-8-10(17)3-2-4-12(8)19/h2-5,7H,6,20H2,1H3,(H,21,22,23)
InChIKeyALRZZKPLBGDCDX-UHFFFAOYSA-N
MW367.21 g/mol
LogP4.10
Rot. Bonds4

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

2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline (PubChem CID 82568904) has the molecular formula C16H13Cl2FN4O and a molecular weight of 367.21 g/mol. Its IUPAC name is 2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline.

Molecular Properties

Compound Name2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
PubChem CID82568904
Molecular FormulaC16H13Cl2FN4O
Molecular Weight367.21 g/mol
Exact Mass366.05
IUPAC Name2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C16H13Cl2FN4O/c1-24-14-7-13(20)11(18)5-9(14)16-21-15(22-23-16)6-8-10(17)3-2-4-12(8)19/h2-5,7H,6,20H2,1H3,(H,21,22,23)
InChIKeyALRZZKPLBGDCDX-UHFFFAOYSA-N
XLogP4.10
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
The IUPAC name of 2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline (CID 82568904) is 2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline.
What is the SMILES notation for 2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
The canonical SMILES for 2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline is COc1cc(N)c(Cl)cc1-c1n[nH]c(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of 2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
The InChIKey is ALRZZKPLBGDCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN4O/c1-24-14-7-13(20)11(18)5-9(14)16-21-15(22-23-16)6-8-10(17)3-2-4-12(8)19/h2-5,7H,6,20H2,1H3,(H,21,22,23).
What are the key properties of 2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline has a molecular weight of 367.21 g/mol, XLogP of 4.10, 4 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)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline is sourced from PubChem (CID 82568904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).