N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline

C16H15FN4 — CID 6482019

IUPACN-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline
SMILESFc1ccc(CNc2ccccc2Cn2cncn2)cc1
InChIInChI=1S/C16H15FN4/c17-15-7-5-13(6-8-15)9-19-16-4-2-1-3-14(16)10-21-12-18-11-20-21/h1-8,11-12,19H,9-10H2
InChIKeyCXBYCLXAUYKTTJ-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.08
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline

N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 6482019) has the molecular formula C16H15FN4 and a molecular weight of 282.32 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID6482019
Molecular FormulaC16H15FN4
Molecular Weight282.32 g/mol
Exact Mass282.13
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline
SMILESFc1ccc(CNc2ccccc2Cn2cncn2)cc1
InChIInChI=1S/C16H15FN4/c17-15-7-5-13(6-8-15)9-19-16-4-2-1-3-14(16)10-21-12-18-11-20-21/h1-8,11-12,19H,9-10H2
InChIKeyCXBYCLXAUYKTTJ-UHFFFAOYSA-N
XLogP3.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline (CID 6482019) is N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline is Fc1ccc(CNc2ccccc2Cn2cncn2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is CXBYCLXAUYKTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4/c17-15-7-5-13(6-8-15)9-19-16-4-2-1-3-14(16)10-21-12-18-11-20-21/h1-8,11-12,19H,9-10H2.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline?
N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 282.32 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 6482019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).