3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

C16H12BrClF3N5O — CID 118297746

IUPAC3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Oc2ccc(Br)cc2C(F)(F)F)n[nH]1
InChIInChI=1S/C16H12BrClF3N5O/c17-8-4-5-13(10(6-8)16(19,20)21)27-12-3-1-2-11(18)9(12)7-23-15-24-14(22)25-26-15/h1-6H,7H2,(H4,22,23,24,25,26)
InChIKeyKZWSNFDQPCRWIF-UHFFFAOYSA-N
MW462.66 g/mol
LogP5.23
Rot. Bonds5

About 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118297746) has the molecular formula C16H12BrClF3N5O and a molecular weight of 462.66 g/mol. Its IUPAC name is 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118297746
Molecular FormulaC16H12BrClF3N5O
Molecular Weight462.66 g/mol
Exact Mass460.99
IUPAC Name3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2c(Cl)cccc2Oc2ccc(Br)cc2C(F)(F)F)n[nH]1
InChIInChI=1S/C16H12BrClF3N5O/c17-8-4-5-13(10(6-8)16(19,20)21)27-12-3-1-2-11(18)9(12)7-23-15-24-14(22)25-26-15/h1-6H,7H2,(H4,22,23,24,25,26)
InChIKeyKZWSNFDQPCRWIF-UHFFFAOYSA-N
XLogP5.23
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 118297746) is 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2c(Cl)cccc2Oc2ccc(Br)cc2C(F)(F)F)n[nH]1.
What is the InChIKey of 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is KZWSNFDQPCRWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClF3N5O/c17-8-4-5-13(10(6-8)16(19,20)21)27-12-3-1-2-11(18)9(12)7-23-15-24-14(22)25-26-15/h1-6H,7H2,(H4,22,23,24,25,26).
What are the key properties of 3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[[2-[4-bromo-2-(trifluoromethyl)phenoxy]-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 462.66 g/mol, XLogP of 5.23, 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]-6-chlorophenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118297746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).