N-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine;hydrate;dihydrochloride

C20H23BrCl2N6O2 — CID 67608492

IUPACN-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine;hydrate;dihydrochloride
SMILESCOc1cc(-c2nc(Nc3ccccc3Br)n(C)n2)ccc1-n1cnc(C)c1.Cl.Cl.O
InChIInChI=1S/C20H19BrN6O.2ClH.H2O/c1-13-11-27(12-22-13)17-9-8-14(10-18(17)28-3)19-24-20(26(2)25-19)23-16-7-5-4-6-15(16)21;;;/h4-12H,1-3H3,(H,23,24,25);2*1H;1H2
InChIKeyBOWKLBLCXHJBKQ-UHFFFAOYSA-N
MW530.25 g/mol
LogP4.51
Rot. Bonds5

About N-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine;hydrate;dihydrochloride

N-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine;hydrate;dihydrochloride (PubChem CID 67608492) has the molecular formula C20H23BrCl2N6O2 and a molecular weight of 530.25 g/mol. Its IUPAC name is N-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine;hydrate;dihydrochloride.

Molecular Properties

Compound NameN-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine;hydrate;dihydrochloride
PubChem CID67608492
Molecular FormulaC20H23BrCl2N6O2
Molecular Weight530.25 g/mol
Exact Mass528.04
IUPAC NameN-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine;hydrate;dihydrochloride
SMILESCOc1cc(-c2nc(Nc3ccccc3Br)n(C)n2)ccc1-n1cnc(C)c1.Cl.Cl.O
InChIInChI=1S/C20H19BrN6O.2ClH.H2O/c1-13-11-27(12-22-13)17-9-8-14(10-18(17)28-3)19-24-20(26(2)25-19)23-16-7-5-4-6-15(16)21;;;/h4-12H,1-3H3,(H,23,24,25);2*1H;1H2
InChIKeyBOWKLBLCXHJBKQ-UHFFFAOYSA-N
XLogP4.51
TPSA101.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.25
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 66856997
N-(2,3-dichlorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 67608853
5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(5-methoxy-2-methylphenyl)-2-methyl-1,2,4-triazol-3-amine
CID 67606450
N-(2-fluoro-4-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 66856034
N-(4-fluoro-2-methylphenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 66856228
5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine
CID 66855626
[4-methoxy-2-[[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]methanol
CID 67606264
2-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-yl]-1-methyl-3,4-dihydro-2H-quinoline
CID 66855895
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-1H-1,2,4-triazole
CID 67797926
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 66857694
2-bromo-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]benzenesulfonamide
CID 67700517
1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole
CID 67606398

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine;hydrate;dihydrochloride?
The IUPAC name of N-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine;hydrate;dihydrochloride (CID 67608492) is N-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine;hydrate;dihydrochloride.
What is the SMILES notation for N-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine;hydrate;dihydrochloride?
The canonical SMILES for N-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine;hydrate;dihydrochloride is COc1cc(-c2nc(Nc3ccccc3Br)n(C)n2)ccc1-n1cnc(C)c1.Cl.Cl.O.
What is the InChIKey of N-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine;hydrate;dihydrochloride?
The InChIKey is BOWKLBLCXHJBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6O.2ClH.H2O/c1-13-11-27(12-22-13)17-9-8-14(10-18(17)28-3)19-24-20(26(2)25-19)23-16-7-5-4-6-15(16)21;;;/h4-12H,1-3H3,(H,23,24,25);2*1H;1H2.
What are the key properties of N-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine;hydrate;dihydrochloride?
N-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine;hydrate;dihydrochloride has a molecular weight of 530.25 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine;hydrate;dihydrochloride is sourced from PubChem (CID 67608492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).