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

C15H11ClF2N4O — CID 82569695

IUPAC2-chloro-4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-5-methoxyaniline
SMILESCOc1cc(N)c(Cl)cc1-c1nc(-c2ccc(F)c(F)c2)n[nH]1
InChIInChI=1S/C15H11ClF2N4O/c1-23-13-6-12(19)9(16)5-8(13)15-20-14(21-22-15)7-2-3-10(17)11(18)4-7/h2-6H,19H2,1H3,(H,20,21,22)
InChIKeyAFXOHVZVXZZXQU-UHFFFAOYSA-N
MW336.73 g/mol
LogP3.66
Rot. Bonds3

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

2-chloro-4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-5-methoxyaniline (PubChem CID 82569695) has the molecular formula C15H11ClF2N4O and a molecular weight of 336.73 g/mol. Its IUPAC name is 2-chloro-4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-5-methoxyaniline.

Molecular Properties

Compound Name2-chloro-4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-5-methoxyaniline
PubChem CID82569695
Molecular FormulaC15H11ClF2N4O
Molecular Weight336.73 g/mol
Exact Mass336.06
IUPAC Name2-chloro-4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-5-methoxyaniline
SMILESCOc1cc(N)c(Cl)cc1-c1nc(-c2ccc(F)c(F)c2)n[nH]1
InChIInChI=1S/C15H11ClF2N4O/c1-23-13-6-12(19)9(16)5-8(13)15-20-14(21-22-15)7-2-3-10(17)11(18)4-7/h2-6H,19H2,1H3,(H,20,21,22)
InChIKeyAFXOHVZVXZZXQU-UHFFFAOYSA-N
XLogP3.66
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 53.66
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-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-5-methoxyaniline?
The IUPAC name of 2-chloro-4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-5-methoxyaniline (CID 82569695) is 2-chloro-4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-5-methoxyaniline.
What is the SMILES notation for 2-chloro-4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-5-methoxyaniline?
The canonical SMILES for 2-chloro-4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-5-methoxyaniline is COc1cc(N)c(Cl)cc1-c1nc(-c2ccc(F)c(F)c2)n[nH]1.
What is the InChIKey of 2-chloro-4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-5-methoxyaniline?
The InChIKey is AFXOHVZVXZZXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N4O/c1-23-13-6-12(19)9(16)5-8(13)15-20-14(21-22-15)7-2-3-10(17)11(18)4-7/h2-6H,19H2,1H3,(H,20,21,22).
What are the key properties of 2-chloro-4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-5-methoxyaniline?
2-chloro-4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-5-methoxyaniline has a molecular weight of 336.73 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-5-methoxyaniline is sourced from PubChem (CID 82569695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).