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

C16H14ClFN4O — CID 82568894

IUPAC2-chloro-4-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C16H14ClFN4O/c1-23-14-8-13(19)12(17)7-11(14)16-20-15(21-22-16)6-9-2-4-10(18)5-3-9/h2-5,7-8H,6,19H2,1H3,(H,20,21,22)
InChIKeyNUMCTMVZMUVJON-UHFFFAOYSA-N
MW332.77 g/mol
LogP3.45
Rot. Bonds4

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

2-chloro-4-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline (PubChem CID 82568894) has the molecular formula C16H14ClFN4O and a molecular weight of 332.77 g/mol. Its IUPAC name is 2-chloro-4-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline.

Molecular Properties

Compound Name2-chloro-4-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
PubChem CID82568894
Molecular FormulaC16H14ClFN4O
Molecular Weight332.77 g/mol
Exact Mass332.08
IUPAC Name2-chloro-4-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
SMILESCOc1cc(N)c(Cl)cc1-c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C16H14ClFN4O/c1-23-14-8-13(19)12(17)7-11(14)16-20-15(21-22-16)6-9-2-4-10(18)5-3-9/h2-5,7-8H,6,19H2,1H3,(H,20,21,22)
InChIKeyNUMCTMVZMUVJON-UHFFFAOYSA-N
XLogP3.45
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 53.45
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-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
The IUPAC name of 2-chloro-4-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline (CID 82568894) is 2-chloro-4-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline.
What is the SMILES notation for 2-chloro-4-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
The canonical SMILES for 2-chloro-4-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline is COc1cc(N)c(Cl)cc1-c1n[nH]c(Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-chloro-4-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
The InChIKey is NUMCTMVZMUVJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O/c1-23-14-8-13(19)12(17)7-11(14)16-20-15(21-22-16)6-9-2-4-10(18)5-3-9/h2-5,7-8H,6,19H2,1H3,(H,20,21,22).
What are the key properties of 2-chloro-4-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline?
2-chloro-4-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline has a molecular weight of 332.77 g/mol, XLogP of 3.45, 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-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline is sourced from PubChem (CID 82568894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).