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

C15H12ClFN4 — CID 103046557

IUPAC3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2ncn(Cc3cc(Cl)ccc3F)n2)c1
InChIInChI=1S/C15H12ClFN4/c16-12-4-5-14(17)11(6-12)8-21-9-19-15(20-21)10-2-1-3-13(18)7-10/h1-7,9H,8,18H2
InChIKeyWBRYCXUFEUVENL-UHFFFAOYSA-N
MW302.74 g/mol
LogP3.37
Rot. Bonds3

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

3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline (PubChem CID 103046557) has the molecular formula C15H12ClFN4 and a molecular weight of 302.74 g/mol. Its IUPAC name is 3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline
PubChem CID103046557
Molecular FormulaC15H12ClFN4
Molecular Weight302.74 g/mol
Exact Mass302.07
IUPAC Name3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2ncn(Cc3cc(Cl)ccc3F)n2)c1
InChIInChI=1S/C15H12ClFN4/c16-12-4-5-14(17)11(6-12)8-21-9-19-15(20-21)10-2-1-3-13(18)7-10/h1-7,9H,8,18H2
InChIKeyWBRYCXUFEUVENL-UHFFFAOYSA-N
XLogP3.37
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 53.37
H-Bond Donors ≤ 51
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 3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline (CID 103046557) is 3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline is Nc1cccc(-c2ncn(Cc3cc(Cl)ccc3F)n2)c1.
What is the InChIKey of 3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is WBRYCXUFEUVENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4/c16-12-4-5-14(17)11(6-12)8-21-9-19-15(20-21)10-2-1-3-13(18)7-10/h1-7,9H,8,18H2.
What are the key properties of 3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline?
3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 302.74 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-chloro-2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 103046557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).