N-(4-chloro-3-ethoxyphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

C24H25ClN6O — CID 171638058

IUPACN-(4-chloro-3-ethoxyphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCCOc1cc(NC2CCc3nnc(C)n3-c3ccc(-c4cnn(C)c4)cc32)ccc1Cl
InChIInChI=1S/C24H25ClN6O/c1-4-32-23-12-18(6-7-20(23)25)27-21-8-10-24-29-28-15(2)31(24)22-9-5-16(11-19(21)22)17-13-26-30(3)14-17/h5-7,9,11-14,21,27H,4,8,10H2,1-3H3
InChIKeyMHAQEWGVQORDOW-UHFFFAOYSA-N
MW448.96 g/mol
LogP5.13
Rot. Bonds5

About N-(4-chloro-3-ethoxyphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

N-(4-chloro-3-ethoxyphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (PubChem CID 171638058) has the molecular formula C24H25ClN6O and a molecular weight of 448.96 g/mol. Its IUPAC name is N-(4-chloro-3-ethoxyphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine.

Molecular Properties

Compound NameN-(4-chloro-3-ethoxyphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
PubChem CID171638058
Molecular FormulaC24H25ClN6O
Molecular Weight448.96 g/mol
Exact Mass448.18
IUPAC NameN-(4-chloro-3-ethoxyphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCCOc1cc(NC2CCc3nnc(C)n3-c3ccc(-c4cnn(C)c4)cc32)ccc1Cl
InChIInChI=1S/C24H25ClN6O/c1-4-32-23-12-18(6-7-20(23)25)27-21-8-10-24-29-28-15(2)31(24)22-9-5-16(11-19(21)22)17-13-26-30(3)14-17/h5-7,9,11-14,21,27H,4,8,10H2,1-3H3
InChIKeyMHAQEWGVQORDOW-UHFFFAOYSA-N
XLogP5.13
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.96
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-chloro-3-ethoxyphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine with MolForge

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Related Compounds

8-(6-amino-3-pyridinyl)-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
CID 155529162
N-(4-chlorophenyl)-3-methyl-12-(1-methylpyrazol-4-yl)-5-oxa-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-9-amine
CID 155043531
N-(4-chlorophenyl)-1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155042790
(1Z)-1-(1-aminoethylidene)-5-N-(4-chlorophenyl)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
CID 166878514
N-(4-chlorophenyl)-1,3-dimethyl-9-(1-methylpyrazol-4-yl)-2,5,6,7-tetrahydrotriazolo[5,1-a][2]benzazepin-7-amine
CID 166877674
(3S)-3-ethyl-1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole
CID 121372758
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
3-chloro-4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 54864079
3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol
CID 155042899
(7S)-N-(3-ethoxy-4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-amine
CID 164634930
6-ethoxy-5-methyl-N-[4-(1-methylpyrazol-4-yl)phenyl]pyridin-2-amine
CID 70799339
4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide
CID 166881429

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-ethoxyphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The IUPAC name of N-(4-chloro-3-ethoxyphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (CID 171638058) is N-(4-chloro-3-ethoxyphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine.
What is the SMILES notation for N-(4-chloro-3-ethoxyphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The canonical SMILES for N-(4-chloro-3-ethoxyphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is CCOc1cc(NC2CCc3nnc(C)n3-c3ccc(-c4cnn(C)c4)cc32)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-ethoxyphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The InChIKey is MHAQEWGVQORDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O/c1-4-32-23-12-18(6-7-20(23)25)27-21-8-10-24-29-28-15(2)31(24)22-9-5-16(11-19(21)22)17-13-26-30(3)14-17/h5-7,9,11-14,21,27H,4,8,10H2,1-3H3.
What are the key properties of N-(4-chloro-3-ethoxyphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
N-(4-chloro-3-ethoxyphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine has a molecular weight of 448.96 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-ethoxyphenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is sourced from PubChem (CID 171638058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).