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

C16H13ClF2N4O — CID 82568918

IUPAC2-chloro-4-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C16H13ClF2N4O/c1-24-14-7-13(20)10(17)6-9(14)16-21-15(22-23-16)5-8-2-3-11(18)12(19)4-8/h2-4,6-7H,5,20H2,1H3,(H,21,22,23)
InChIKeyYMYDZJXICITJPY-UHFFFAOYSA-N
MW350.76 g/mol
LogP3.58
Rot. Bonds4

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

2-chloro-4-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline (PubChem CID 82568918) has the molecular formula C16H13ClF2N4O and a molecular weight of 350.76 g/mol. Its IUPAC name is 2-chloro-4-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline.

Molecular Properties

Compound Name2-chloro-4-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
PubChem CID82568918
Molecular FormulaC16H13ClF2N4O
Molecular Weight350.76 g/mol
Exact Mass350.07
IUPAC Name2-chloro-4-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(Cc2ccc(F)c(F)c2)n1
InChIInChI=1S/C16H13ClF2N4O/c1-24-14-7-13(20)10(17)6-9(14)16-21-15(22-23-16)5-8-2-3-11(18)12(19)4-8/h2-4,6-7H,5,20H2,1H3,(H,21,22,23)
InChIKeyYMYDZJXICITJPY-UHFFFAOYSA-N
XLogP3.58
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 53.58
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-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
The IUPAC name of 2-chloro-4-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline (CID 82568918) is 2-chloro-4-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline.
What is the SMILES notation for 2-chloro-4-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
The canonical SMILES for 2-chloro-4-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline is COc1cc(N)c(Cl)cc1-c1n[nH]c(Cc2ccc(F)c(F)c2)n1.
What is the InChIKey of 2-chloro-4-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
The InChIKey is YMYDZJXICITJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N4O/c1-24-14-7-13(20)10(17)6-9(14)16-21-15(22-23-16)5-8-2-3-11(18)12(19)4-8/h2-4,6-7H,5,20H2,1H3,(H,21,22,23).
What are the key properties of 2-chloro-4-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
2-chloro-4-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline has a molecular weight of 350.76 g/mol, XLogP of 3.58, 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-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline is sourced from PubChem (CID 82568918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).