2-[1-(3-chlorophenyl)triazol-4-yl]-N-[(3,4-difluorophenyl)methyl]aniline

C21H15ClF2N4 — CID 44564651

IUPAC2-[1-(3-chlorophenyl)triazol-4-yl]-N-[(3,4-difluorophenyl)methyl]aniline
SMILESFc1ccc(CNc2ccccc2-c2cn(-c3cccc(Cl)c3)nn2)cc1F
InChIInChI=1S/C21H15ClF2N4/c22-15-4-3-5-16(11-15)28-13-21(26-27-28)17-6-1-2-7-20(17)25-12-14-8-9-18(23)19(24)10-14/h1-11,13,25H,12H2
InChIKeyAVYGZBWDEFYCMY-UHFFFAOYSA-N
MW396.83 g/mol
LogP5.48
Rot. Bonds5

About 2-[1-(3-chlorophenyl)triazol-4-yl]-N-[(3,4-difluorophenyl)methyl]aniline

2-[1-(3-chlorophenyl)triazol-4-yl]-N-[(3,4-difluorophenyl)methyl]aniline (PubChem CID 44564651) has the molecular formula C21H15ClF2N4 and a molecular weight of 396.83 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)triazol-4-yl]-N-[(3,4-difluorophenyl)methyl]aniline.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)triazol-4-yl]-N-[(3,4-difluorophenyl)methyl]aniline
PubChem CID44564651
Molecular FormulaC21H15ClF2N4
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name2-[1-(3-chlorophenyl)triazol-4-yl]-N-[(3,4-difluorophenyl)methyl]aniline
SMILESFc1ccc(CNc2ccccc2-c2cn(-c3cccc(Cl)c3)nn2)cc1F
InChIInChI=1S/C21H15ClF2N4/c22-15-4-3-5-16(11-15)28-13-21(26-27-28)17-6-1-2-7-20(17)25-12-14-8-9-18(23)19(24)10-14/h1-11,13,25H,12H2
InChIKeyAVYGZBWDEFYCMY-UHFFFAOYSA-N
XLogP5.48
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.83
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)triazol-4-yl]-N-[(3,4-difluorophenyl)methyl]aniline?
The IUPAC name of 2-[1-(3-chlorophenyl)triazol-4-yl]-N-[(3,4-difluorophenyl)methyl]aniline (CID 44564651) is 2-[1-(3-chlorophenyl)triazol-4-yl]-N-[(3,4-difluorophenyl)methyl]aniline.
What is the SMILES notation for 2-[1-(3-chlorophenyl)triazol-4-yl]-N-[(3,4-difluorophenyl)methyl]aniline?
The canonical SMILES for 2-[1-(3-chlorophenyl)triazol-4-yl]-N-[(3,4-difluorophenyl)methyl]aniline is Fc1ccc(CNc2ccccc2-c2cn(-c3cccc(Cl)c3)nn2)cc1F.
What is the InChIKey of 2-[1-(3-chlorophenyl)triazol-4-yl]-N-[(3,4-difluorophenyl)methyl]aniline?
The InChIKey is AVYGZBWDEFYCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4/c22-15-4-3-5-16(11-15)28-13-21(26-27-28)17-6-1-2-7-20(17)25-12-14-8-9-18(23)19(24)10-14/h1-11,13,25H,12H2.
What are the key properties of 2-[1-(3-chlorophenyl)triazol-4-yl]-N-[(3,4-difluorophenyl)methyl]aniline?
2-[1-(3-chlorophenyl)triazol-4-yl]-N-[(3,4-difluorophenyl)methyl]aniline has a molecular weight of 396.83 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)triazol-4-yl]-N-[(3,4-difluorophenyl)methyl]aniline is sourced from PubChem (CID 44564651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).