N-(4-chlorophenyl)-1,3-dimethyl-9-(1-methylpyrazol-4-yl)-2,5,6,7-tetrahydrotriazolo[5,1-a][2]benzazepin-7-amine

C23H25ClN6 — CID 166877674

IUPACN-(4-chlorophenyl)-1,3-dimethyl-9-(1-methylpyrazol-4-yl)-2,5,6,7-tetrahydrotriazolo[5,1-a][2]benzazepin-7-amine
SMILESCC1=C2c3ccc(-c4cnn(C)c4)cc3C(Nc3ccc(Cl)cc3)CCN2N(C)N1
InChIInChI=1S/C23H25ClN6/c1-15-23-20-9-4-16(17-13-25-28(2)14-17)12-21(20)22(10-11-30(23)29(3)27-15)26-19-7-5-18(24)6-8-19/h4-9,12-14,22,26-27H,10-11H2,1-3H3
InChIKeyLFIVAWJQCMNETQ-UHFFFAOYSA-N
MW420.95 g/mol
LogP4.65
Rot. Bonds3

About N-(4-chlorophenyl)-1,3-dimethyl-9-(1-methylpyrazol-4-yl)-2,5,6,7-tetrahydrotriazolo[5,1-a][2]benzazepin-7-amine

N-(4-chlorophenyl)-1,3-dimethyl-9-(1-methylpyrazol-4-yl)-2,5,6,7-tetrahydrotriazolo[5,1-a][2]benzazepin-7-amine (PubChem CID 166877674) has the molecular formula C23H25ClN6 and a molecular weight of 420.95 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1,3-dimethyl-9-(1-methylpyrazol-4-yl)-2,5,6,7-tetrahydrotriazolo[5,1-a][2]benzazepin-7-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1,3-dimethyl-9-(1-methylpyrazol-4-yl)-2,5,6,7-tetrahydrotriazolo[5,1-a][2]benzazepin-7-amine
PubChem CID166877674
Molecular FormulaC23H25ClN6
Molecular Weight420.95 g/mol
Exact Mass420.18
IUPAC NameN-(4-chlorophenyl)-1,3-dimethyl-9-(1-methylpyrazol-4-yl)-2,5,6,7-tetrahydrotriazolo[5,1-a][2]benzazepin-7-amine
SMILESCC1=C2c3ccc(-c4cnn(C)c4)cc3C(Nc3ccc(Cl)cc3)CCN2N(C)N1
InChIInChI=1S/C23H25ClN6/c1-15-23-20-9-4-16(17-13-25-28(2)14-17)12-21(20)22(10-11-30(23)29(3)27-15)26-19-7-5-18(24)6-8-19/h4-9,12-14,22,26-27H,10-11H2,1-3H3
InChIKeyLFIVAWJQCMNETQ-UHFFFAOYSA-N
XLogP4.65
TPSA48.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.95
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1,3-dimethyl-9-(1-methylpyrazol-4-yl)-2,5,6,7-tetrahydrotriazolo[5,1-a][2]benzazepin-7-amine?
The IUPAC name of 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) is N-(4-chlorophenyl)-1,3-dimethyl-9-(1-methylpyrazol-4-yl)-2,5,6,7-tetrahydrotriazolo[5,1-a][2]benzazepin-7-amine.
What is the SMILES notation for N-(4-chlorophenyl)-1,3-dimethyl-9-(1-methylpyrazol-4-yl)-2,5,6,7-tetrahydrotriazolo[5,1-a][2]benzazepin-7-amine?
The canonical SMILES for N-(4-chlorophenyl)-1,3-dimethyl-9-(1-methylpyrazol-4-yl)-2,5,6,7-tetrahydrotriazolo[5,1-a][2]benzazepin-7-amine is CC1=C2c3ccc(-c4cnn(C)c4)cc3C(Nc3ccc(Cl)cc3)CCN2N(C)N1.
What is the InChIKey of N-(4-chlorophenyl)-1,3-dimethyl-9-(1-methylpyrazol-4-yl)-2,5,6,7-tetrahydrotriazolo[5,1-a][2]benzazepin-7-amine?
The InChIKey is LFIVAWJQCMNETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6/c1-15-23-20-9-4-16(17-13-25-28(2)14-17)12-21(20)22(10-11-30(23)29(3)27-15)26-19-7-5-18(24)6-8-19/h4-9,12-14,22,26-27H,10-11H2,1-3H3.
What are the key properties of N-(4-chlorophenyl)-1,3-dimethyl-9-(1-methylpyrazol-4-yl)-2,5,6,7-tetrahydrotriazolo[5,1-a][2]benzazepin-7-amine?
N-(4-chlorophenyl)-1,3-dimethyl-9-(1-methylpyrazol-4-yl)-2,5,6,7-tetrahydrotriazolo[5,1-a][2]benzazepin-7-amine has a molecular weight of 420.95 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1,3-dimethyl-9-(1-methylpyrazol-4-yl)-2,5,6,7-tetrahydrotriazolo[5,1-a][2]benzazepin-7-amine is sourced from PubChem (CID 166877674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).