3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-methyl-2,3,4,5,5a,9a-hexahydro-1-benzazepine

C24H28N6O — CID 70273786

IUPAC3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-methyl-2,3,4,5,5a,9a-hexahydro-1-benzazepine
SMILESCOc1cc(-c2cn(C3CCC4C=CC=CC4N(C)C3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H28N6O/c1-17-13-29(16-25-17)23-11-9-19(12-24(23)31-3)21-15-30(27-26-21)20-10-8-18-6-4-5-7-22(18)28(2)14-20/h4-7,9,11-13,15-16,18,20,22H,8,10,14H2,1-3H3
InChIKeyBPETUFFYFRVWPC-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.83
Rot. Bonds4

About 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-methyl-2,3,4,5,5a,9a-hexahydro-1-benzazepine

3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-methyl-2,3,4,5,5a,9a-hexahydro-1-benzazepine (PubChem CID 70273786) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-methyl-2,3,4,5,5a,9a-hexahydro-1-benzazepine.

Molecular Properties

Compound Name3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-methyl-2,3,4,5,5a,9a-hexahydro-1-benzazepine
PubChem CID70273786
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-methyl-2,3,4,5,5a,9a-hexahydro-1-benzazepine
SMILESCOc1cc(-c2cn(C3CCC4C=CC=CC4N(C)C3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H28N6O/c1-17-13-29(16-25-17)23-11-9-19(12-24(23)31-3)21-15-30(27-26-21)20-10-8-18-6-4-5-7-22(18)28(2)14-20/h4-7,9,11-13,15-16,18,20,22H,8,10,14H2,1-3H3
InChIKeyBPETUFFYFRVWPC-UHFFFAOYSA-N
XLogP3.83
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[bis(4-methylphenyl)methyl]pyrrolidin-3-yl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole
CID 59472503
1-(4-tert-butylphenyl)-4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidine
CID 59472447
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-5-phenylazepane
CID 59472541
2-[4-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-1-yl]-1,3-benzoxazole
CID 59472466
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethylazepan-2-one
CID 59472579
4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(2-phenylethyl)triazole
CID 59472498
1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one
CID 59472614
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2-methylprop-2-enyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472613
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 59472500
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one
CID 59472585
(3S,5S)-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)azepan-2-one
CID 70695912
4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(phenylsulfanylmethyl)triazole
CID 25124453

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-methyl-2,3,4,5,5a,9a-hexahydro-1-benzazepine?
The IUPAC name of 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-methyl-2,3,4,5,5a,9a-hexahydro-1-benzazepine (CID 70273786) is 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-methyl-2,3,4,5,5a,9a-hexahydro-1-benzazepine.
What is the SMILES notation for 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-methyl-2,3,4,5,5a,9a-hexahydro-1-benzazepine?
The canonical SMILES for 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-methyl-2,3,4,5,5a,9a-hexahydro-1-benzazepine is COc1cc(-c2cn(C3CCC4C=CC=CC4N(C)C3)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-methyl-2,3,4,5,5a,9a-hexahydro-1-benzazepine?
The InChIKey is BPETUFFYFRVWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-17-13-29(16-25-17)23-11-9-19(12-24(23)31-3)21-15-30(27-26-21)20-10-8-18-6-4-5-7-22(18)28(2)14-20/h4-7,9,11-13,15-16,18,20,22H,8,10,14H2,1-3H3.
What are the key properties of 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-methyl-2,3,4,5,5a,9a-hexahydro-1-benzazepine?
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-methyl-2,3,4,5,5a,9a-hexahydro-1-benzazepine has a molecular weight of 416.53 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-methyl-2,3,4,5,5a,9a-hexahydro-1-benzazepine is sourced from PubChem (CID 70273786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).