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

C17H16ClFN4O2 — CID 130429244

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCOc1ccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)cc1OC
InChIInChI=1S/C17H16ClFN4O2/c1-24-14-7-6-10(8-15(14)25-2)16-21-17(23-22-16)20-9-11-12(18)4-3-5-13(11)19/h3-8H,9H2,1-2H3,(H2,20,21,22,23)
InChIKeyTVHNCWLRUOTUCD-UHFFFAOYSA-N
MW362.79 g/mol
LogP3.89
Rot. Bonds6

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

N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 130429244) has the molecular formula C17H16ClFN4O2 and a molecular weight of 362.79 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine
PubChem CID130429244
Molecular FormulaC17H16ClFN4O2
Molecular Weight362.79 g/mol
Exact Mass362.09
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine
SMILESCOc1ccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)cc1OC
InChIInChI=1S/C17H16ClFN4O2/c1-24-14-7-6-10(8-15(14)25-2)16-21-17(23-22-16)20-9-11-12(18)4-3-5-13(11)19/h3-8H,9H2,1-2H3,(H2,20,21,22,23)
InChIKeyTVHNCWLRUOTUCD-UHFFFAOYSA-N
XLogP3.89
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine (CID 130429244) is N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine is COc1ccc(-c2nc(NCc3c(F)cccc3Cl)n[nH]2)cc1OC.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is TVHNCWLRUOTUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O2/c1-24-14-7-6-10(8-15(14)25-2)16-21-17(23-22-16)20-9-11-12(18)4-3-5-13(11)19/h3-8H,9H2,1-2H3,(H2,20,21,22,23).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine?
N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 362.79 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 130429244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).