(3aS)-2-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-3aH-benzo[e]benzotriazole

C23H21N3O — CID 7828699

IUPAC(3aS)-2-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-3aH-benzo[e]benzotriazole
SMILESCOc1ccc(N2N=C3c4ccccc4CC[C@@H]3N2c2ccccc2)cc1
InChIInChI=1S/C23H21N3O/c1-27-20-14-12-19(13-15-20)26-24-23-21-10-6-5-7-17(21)11-16-22(23)25(26)18-8-3-2-4-9-18/h2-10,12-15,22H,11,16H2,1H3/t22-/m0/s1
InChIKeyLHOLJVPHBNFUJF-QFIPXVFZSA-N
MW355.44 g/mol
LogP4.66
Rot. Bonds3

About (3aS)-2-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-3aH-benzo[e]benzotriazole

(3aS)-2-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-3aH-benzo[e]benzotriazole (PubChem CID 7828699) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is (3aS)-2-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-3aH-benzo[e]benzotriazole.

Molecular Properties

Compound Name(3aS)-2-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-3aH-benzo[e]benzotriazole
PubChem CID7828699
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name(3aS)-2-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-3aH-benzo[e]benzotriazole
SMILESCOc1ccc(N2N=C3c4ccccc4CC[C@@H]3N2c2ccccc2)cc1
InChIInChI=1S/C23H21N3O/c1-27-20-14-12-19(13-15-20)26-24-23-21-10-6-5-7-17(21)11-16-22(23)25(26)18-8-3-2-4-9-18/h2-10,12-15,22H,11,16H2,1H3/t22-/m0/s1
InChIKeyLHOLJVPHBNFUJF-QFIPXVFZSA-N
XLogP4.66
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS)-2-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-3aH-benzo[e]benzotriazole with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone
CID 3565096
2-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-4-phenyl-1,3-thiazole
CID 71719818
(E)-3-[4-[[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]sulfonyl]phenyl]prop-2-enoic acid
CID 5472424
2-[(4-methoxyphenyl)methylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 59770212
(2R)-2-(4-methoxyphenyl)-1-phenylpyrrolidine
CID 134967090
(NE)-N-[2-(4-methoxyphenyl)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 10659475
11-(4-methoxyphenyl)-14-phenyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16)-hexaen-13-one
CID 132545093
3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-amine
CID 133180239
(4S,5R)-4,5-bis(4-methoxyphenyl)-1,3-diphenylimidazolidine
CID 10961096
(3S)-3-(4-methoxyphenyl)-5-[(Z)-2-(4-methoxyphenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
CID 92909932
(3aR)-2-benzyl-3,3a,4,5-tetrahydrobenzo[g]indazole
CID 6976613
N-(4-methoxyphenyl)-N-methyl-2-phenyl-3,4-dihydropyrazol-5-amine
CID 21272285

Frequently Asked Questions

What is the IUPAC name of (3aS)-2-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-3aH-benzo[e]benzotriazole?
The IUPAC name of (3aS)-2-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-3aH-benzo[e]benzotriazole (CID 7828699) is (3aS)-2-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-3aH-benzo[e]benzotriazole.
What is the SMILES notation for (3aS)-2-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-3aH-benzo[e]benzotriazole?
The canonical SMILES for (3aS)-2-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-3aH-benzo[e]benzotriazole is COc1ccc(N2N=C3c4ccccc4CC[C@@H]3N2c2ccccc2)cc1.
What is the InChIKey of (3aS)-2-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-3aH-benzo[e]benzotriazole?
The InChIKey is LHOLJVPHBNFUJF-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21N3O/c1-27-20-14-12-19(13-15-20)26-24-23-21-10-6-5-7-17(21)11-16-22(23)25(26)18-8-3-2-4-9-18/h2-10,12-15,22H,11,16H2,1H3/t22-/m0/s1.
What are the key properties of (3aS)-2-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-3aH-benzo[e]benzotriazole?
(3aS)-2-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-3aH-benzo[e]benzotriazole has a molecular weight of 355.44 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-3aH-benzo[e]benzotriazole is sourced from PubChem (CID 7828699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).