5-bromo-N-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine

C17H14BrF3N4O2 — CID 158482333

IUPAC5-bromo-N-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
SMILESCOc1ccc(CNc2nc(Br)nn2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14BrF3N4O2/c1-26-13-6-2-11(3-7-13)10-22-16-23-15(18)24-25(16)12-4-8-14(9-5-12)27-17(19,20)21/h2-9H,10H2,1H3,(H,22,23,24)
InChIKeyCHKLLPGKKYHONF-UHFFFAOYSA-N
MW443.22 g/mol
LogP4.55
Rot. Bonds6

About 5-bromo-N-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine

5-bromo-N-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine (PubChem CID 158482333) has the molecular formula C17H14BrF3N4O2 and a molecular weight of 443.22 g/mol. Its IUPAC name is 5-bromo-N-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-N-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
PubChem CID158482333
Molecular FormulaC17H14BrF3N4O2
Molecular Weight443.22 g/mol
Exact Mass442.03
IUPAC Name5-bromo-N-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
SMILESCOc1ccc(CNc2nc(Br)nn2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H14BrF3N4O2/c1-26-13-6-2-11(3-7-13)10-22-16-23-15(18)24-25(16)12-4-8-14(9-5-12)27-17(19,20)21/h2-9H,10H2,1H3,(H,22,23,24)
InChIKeyCHKLLPGKKYHONF-UHFFFAOYSA-N
XLogP4.55
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.22
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-N-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine (CID 158482333) is 5-bromo-N-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-N-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-N-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine is COc1ccc(CNc2nc(Br)nn2-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 5-bromo-N-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
The InChIKey is CHKLLPGKKYHONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF3N4O2/c1-26-13-6-2-11(3-7-13)10-22-16-23-15(18)24-25(16)12-4-8-14(9-5-12)27-17(19,20)21/h2-9H,10H2,1H3,(H,22,23,24).
What are the key properties of 5-bromo-N-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine?
5-bromo-N-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine has a molecular weight of 443.22 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 158482333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).