3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol

C22H22N6O — CID 155042899

IUPAC3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol
SMILESCc1nnn2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1cccc(O)c1)CC2
InChIInChI=1S/C22H22N6O/c1-14-22-19-7-6-15(16-12-23-27(2)13-16)10-20(19)21(8-9-28(22)26-25-14)24-17-4-3-5-18(29)11-17/h3-7,10-13,21,24,29H,8-9H2,1-2H3
InChIKeyWCWNZKRPNQQFTL-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.92
Rot. Bonds3

About 3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol

3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol (PubChem CID 155042899) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol.

Molecular Properties

Compound Name3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol
PubChem CID155042899
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol
SMILESCc1nnn2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1cccc(O)c1)CC2
InChIInChI=1S/C22H22N6O/c1-14-22-19-7-6-15(16-12-23-27(2)13-16)10-20(19)21(8-9-28(22)26-25-14)24-17-4-3-5-18(29)11-17/h3-7,10-13,21,24,29H,8-9H2,1-2H3
InChIKeyWCWNZKRPNQQFTL-UHFFFAOYSA-N
XLogP3.92
TPSA80.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid
CID 155043672
3-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]propan-1-ol
CID 162495386
N-methyl-2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide
CID 155043558
methyl 2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetate
CID 155042775
N-(4-chlorophenyl)-1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155042790
1-methyl-9-(1-methylpyrazol-4-yl)-N-quinolin-7-yl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155042834
lithium;methyl 4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoate;4-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzoic acid;hydroxide
CID 163697469
N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155043075
tert-butyl 4-[7-(4-chloroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]pyrazole-1-carboxylate
CID 162495323
4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide
CID 166881429
(7S)-N-(3-chlorophenyl)-1-methyl-9-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155042798
(1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
CID 166878514

Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol?
The IUPAC name of 3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol (CID 155042899) is 3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol.
What is the SMILES notation for 3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol?
The canonical SMILES for 3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol is Cc1nnn2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1cccc(O)c1)CC2.
What is the InChIKey of 3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol?
The InChIKey is WCWNZKRPNQQFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-14-22-19-7-6-15(16-12-23-27(2)13-16)10-20(19)21(8-9-28(22)26-25-14)24-17-4-3-5-18(29)11-17/h3-7,10-13,21,24,29H,8-9H2,1-2H3.
What are the key properties of 3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol?
3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol has a molecular weight of 386.46 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol is sourced from PubChem (CID 155042899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).