5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine

C16H15ClFN5O — CID 130429224

IUPAC5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
SMILESCOc1ccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)cc1N
InChIInChI=1S/C16H15ClFN5O/c1-24-14-6-5-9(7-13(14)19)15-21-16(23-22-15)20-8-10-11(17)3-2-4-12(10)18/h2-7H,8,19H2,1H3,(H2,20,21,22,23)
InChIKeyLMAZTHVENPJMML-UHFFFAOYSA-N
MW347.78 g/mol
LogP3.47
Rot. Bonds5

About 5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine

5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine (PubChem CID 130429224) has the molecular formula C16H15ClFN5O and a molecular weight of 347.78 g/mol. Its IUPAC name is 5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
PubChem CID130429224
Molecular FormulaC16H15ClFN5O
Molecular Weight347.78 g/mol
Exact Mass347.09
IUPAC Name5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
SMILESCOc1ccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)cc1N
InChIInChI=1S/C16H15ClFN5O/c1-24-14-6-5-9(7-13(14)19)15-21-16(23-22-15)20-8-10-11(17)3-2-4-12(10)18/h2-7H,8,19H2,1H3,(H2,20,21,22,23)
InChIKeyLMAZTHVENPJMML-UHFFFAOYSA-N
XLogP3.47
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl] acetate
CID 130429241
5-(3-aminophenyl)-N-[(2-chloro-6-methylphenyl)methyl]-1H-1,2,4-triazol-3-amine
CID 130429151
N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazol-3-amine
CID 137177816
N-[3-[3-[(2-chloro-6-fluorophenyl)methylamino]-1H-1,2,4-triazol-5-yl]phenyl]but-2-ynamide
CID 130429217
5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
CID 137177813
2-(2-chloro-6-fluorophenyl)-N-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 9246817
5-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 81283303
1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 103291747
2-chloro-4-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-methoxyaniline
CID 82568904
2-chloro-5-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569500
N-[(2-chloro-6-methoxyphenyl)methyl]-6-fluoropyrimidin-4-amine
CID 103293215
3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyaniline
CID 61496182

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine (CID 130429224) is 5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine is COc1ccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)cc1N.
What is the InChIKey of 5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is LMAZTHVENPJMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN5O/c1-24-14-6-5-9(7-13(14)19)15-21-16(23-22-15)20-8-10-11(17)3-2-4-12(10)18/h2-7H,8,19H2,1H3,(H2,20,21,22,23).
What are the key properties of 5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine?
5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 347.78 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4-methoxyphenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 130429224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).