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

C25H28N6O — CID 162495386

IUPAC3-[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
SMILESCc1nnn2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1cccc(CCCO)c1)CC2
InChIInChI=1S/C25H28N6O/c1-17-25-22-9-8-19(20-15-26-30(2)16-20)14-23(22)24(10-11-31(25)29-28-17)27-21-7-3-5-18(13-21)6-4-12-32/h3,5,7-9,13-16,24,27,32H,4,6,10-12H2,1-2H3
InChIKeyXPRMCJXZGZLEHU-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.14
Rot. Bonds6

About 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

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 (PubChem CID 162495386) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID162495386
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name3-[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
SMILESCc1nnn2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1cccc(CCCO)c1)CC2
InChIInChI=1S/C25H28N6O/c1-17-25-22-9-8-19(20-15-26-30(2)16-20)14-23(22)24(10-11-31(25)29-28-17)27-21-7-3-5-18(13-21)6-4-12-32/h3,5,7-9,13-16,24,27,32H,4,6,10-12H2,1-2H3
InChIKeyXPRMCJXZGZLEHU-UHFFFAOYSA-N
XLogP4.14
TPSA80.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol
CID 155042899
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
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
(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
4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide
CID 166881429
N-methyl-2-[3-[[1-methyl-9-(1-methylpyrazol-4-yl)-5,6,7,11b-tetrahydro-1H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenyl]acetamide
CID 174217939

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnn2c1-c1ccc(-c3cnn(C)c3)cc1C(Nc1cccc(CCCO)c1)CC2.
What is the InChIKey of 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?
The InChIKey is XPRMCJXZGZLEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-17-25-22-9-8-19(20-15-26-30(2)16-20)14-23(22)24(10-11-31(25)29-28-17)27-21-7-3-5-18(13-21)6-4-12-32/h3,5,7-9,13-16,24,27,32H,4,6,10-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 428.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162495386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).