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

C15H12ClFN4 — CID 115743587

IUPACN-[(3-chloro-2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESFc1c(Cl)cccc1CNc1ccc(-n2cncn2)cc1
InChIInChI=1S/C15H12ClFN4/c16-14-3-1-2-11(15(14)17)8-19-12-4-6-13(7-5-12)21-10-18-9-20-21/h1-7,9-10,19H,8H2
InChIKeyWWQAWDOFUNMHCX-UHFFFAOYSA-N
MW302.74 g/mol
LogP3.67
Rot. Bonds4

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

N-[(3-chloro-2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 115743587) has the molecular formula C15H12ClFN4 and a molecular weight of 302.74 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
PubChem CID115743587
Molecular FormulaC15H12ClFN4
Molecular Weight302.74 g/mol
Exact Mass302.07
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
SMILESFc1c(Cl)cccc1CNc1ccc(-n2cncn2)cc1
InChIInChI=1S/C15H12ClFN4/c16-14-3-1-2-11(15(14)17)8-19-12-4-6-13(7-5-12)21-10-18-9-20-21/h1-7,9-10,19H,8H2
InChIKeyWWQAWDOFUNMHCX-UHFFFAOYSA-N
XLogP3.67
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chloro-2-fluorophenyl)methyl]-4-pyrazol-1-ylaniline
CID 115743032
N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60928159
N-[(2-chlorophenyl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 60934433
N-[(2,6-dichlorophenyl)methyl]-6-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 43691581
N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 167965681
N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60927797
N-(3-methylbutyl)-4-(1,2,4-triazol-1-yl)aniline
CID 54862631
N-[(3-chloro-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]aniline
CID 115743043
N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 99827703
N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline
CID 60945273
4-butan-2-yl-N-[(3-chloro-2-fluorophenyl)methyl]aniline
CID 114487318
N-(pyrazin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline
CID 62762707

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline (CID 115743587) is N-[(3-chloro-2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline is Fc1c(Cl)cccc1CNc1ccc(-n2cncn2)cc1.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is WWQAWDOFUNMHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4/c16-14-3-1-2-11(15(14)17)8-19-12-4-6-13(7-5-12)21-10-18-9-20-21/h1-7,9-10,19H,8H2.
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline?
N-[(3-chloro-2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 302.74 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 115743587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).