N-(2,3-dichlorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine

C20H18Cl2N6O — CID 67608853

IUPACN-(2,3-dichlorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(Nc3cccc(Cl)c3Cl)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H18Cl2N6O/c1-12-10-28(11-23-12)16-8-7-13(9-17(16)29-3)19-25-20(27(2)26-19)24-15-6-4-5-14(21)18(15)22/h4-11H,1-3H3,(H,24,25,26)
InChIKeyJBPSNLOFEBIVDU-UHFFFAOYSA-N
MW429.31 g/mol
LogP5.04
Rot. Bonds5

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

N-(2,3-dichlorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine (PubChem CID 67608853) has the molecular formula C20H18Cl2N6O and a molecular weight of 429.31 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
PubChem CID67608853
Molecular FormulaC20H18Cl2N6O
Molecular Weight429.31 g/mol
Exact Mass428.09
IUPAC NameN-(2,3-dichlorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCOc1cc(-c2nc(Nc3cccc(Cl)c3Cl)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H18Cl2N6O/c1-12-10-28(11-23-12)16-8-7-13(9-17(16)29-3)19-25-20(27(2)26-19)24-15-6-4-5-14(21)18(15)22/h4-11H,1-3H3,(H,24,25,26)
InChIKeyJBPSNLOFEBIVDU-UHFFFAOYSA-N
XLogP5.04
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 55.04
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-bromophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine;hydrate;dihydrochloride
CID 67608492
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
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
(8R)-8-(2-chlorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66857407
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
5-[3-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1,2,4-triazol-3-amine
CID 118719629

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The IUPAC name of N-(2,3-dichlorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine (CID 67608853) is N-(2,3-dichlorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(2,3-dichlorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-(2,3-dichlorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine is COc1cc(-c2nc(Nc3cccc(Cl)c3Cl)n(C)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-(2,3-dichlorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
The InChIKey is JBPSNLOFEBIVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O/c1-12-10-28(11-23-12)16-8-7-13(9-17(16)29-3)19-25-20(27(2)26-19)24-15-6-4-5-14(21)18(15)22/h4-11H,1-3H3,(H,24,25,26).
What are the key properties of N-(2,3-dichlorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine?
N-(2,3-dichlorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine has a molecular weight of 429.31 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 67608853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).