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

C17H16BrFN4O2 — CID 4727299

IUPACN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
SMILESCOc1cc(CNn2cnnc2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C17H16BrFN4O2/c1-24-16-7-13(8-22-23-10-20-21-11-23)6-15(18)17(16)25-9-12-2-4-14(19)5-3-12/h2-7,10-11,22H,8-9H2,1H3
InChIKeySEHZSFFTBKKRTM-UHFFFAOYSA-N
MW407.24 g/mol
LogP3.51
Rot. Bonds7

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

N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine (PubChem CID 4727299) has the molecular formula C17H16BrFN4O2 and a molecular weight of 407.24 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
PubChem CID4727299
Molecular FormulaC17H16BrFN4O2
Molecular Weight407.24 g/mol
Exact Mass406.04
IUPAC NameN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine
SMILESCOc1cc(CNn2cnnc2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C17H16BrFN4O2/c1-24-16-7-13(8-22-23-10-20-21-11-23)6-15(18)17(16)25-9-12-2-4-14(19)5-3-12/h2-7,10-11,22H,8-9H2,1H3
InChIKeySEHZSFFTBKKRTM-UHFFFAOYSA-N
XLogP3.51
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine (CID 4727299) is N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine is COc1cc(CNn2cnnc2)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine?
The InChIKey is SEHZSFFTBKKRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN4O2/c1-24-16-7-13(8-22-23-10-20-21-11-23)6-15(18)17(16)25-9-12-2-4-14(19)5-3-12/h2-7,10-11,22H,8-9H2,1H3.
What are the key properties of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine?
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine has a molecular weight of 407.24 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 4727299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).