3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

C16H13BrF3N5O — CID 155553798

IUPAC3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccccc2Oc2ccc(Br)cc2C(F)(F)F)n[nH]1
InChIInChI=1S/C16H13BrF3N5O/c17-10-5-6-13(11(7-10)16(18,19)20)26-12-4-2-1-3-9(12)8-22-15-23-14(21)24-25-15/h1-7H,8H2,(H4,21,22,23,24,25)
InChIKeyCZTIBSXUJNLGPH-UHFFFAOYSA-N
MW428.21 g/mol
LogP4.57
Rot. Bonds5

About 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 155553798) has the molecular formula C16H13BrF3N5O and a molecular weight of 428.21 g/mol. Its IUPAC name is 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID155553798
Molecular FormulaC16H13BrF3N5O
Molecular Weight428.21 g/mol
Exact Mass427.03
IUPAC Name3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccccc2Oc2ccc(Br)cc2C(F)(F)F)n[nH]1
InChIInChI=1S/C16H13BrF3N5O/c17-10-5-6-13(11(7-10)16(18,19)20)26-12-4-2-1-3-9(12)8-22-15-23-14(21)24-25-15/h1-7H,8H2,(H4,21,22,23,24,25)
InChIKeyCZTIBSXUJNLGPH-UHFFFAOYSA-N
XLogP4.57
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.21
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 155553798) is 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2ccccc2Oc2ccc(Br)cc2C(F)(F)F)n[nH]1.
What is the InChIKey of 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is CZTIBSXUJNLGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3N5O/c17-10-5-6-13(11(7-10)16(18,19)20)26-12-4-2-1-3-9(12)8-22-15-23-14(21)24-25-15/h1-7H,8H2,(H4,21,22,23,24,25).
What are the key properties of 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 428.21 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 155553798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).