9-chloro-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine

C12H13ClN4 — CID 175844369

IUPAC9-chloro-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
SMILESCc1nnn2c1-c1ccc(Cl)cc1C(N)CC2
InChIInChI=1S/C12H13ClN4/c1-7-12-9-3-2-8(13)6-10(9)11(14)4-5-17(12)16-15-7/h2-3,6,11H,4-5,14H2,1H3
InChIKeyOHKDNPOMECLSNS-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.31
Rot. Bonds

About 9-chloro-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine

9-chloro-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine (PubChem CID 175844369) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 9-chloro-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine.

Molecular Properties

Compound Name9-chloro-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
PubChem CID175844369
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name9-chloro-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
SMILESCc1nnn2c1-c1ccc(Cl)cc1C(N)CC2
InChIInChI=1S/C12H13ClN4/c1-7-12-9-3-2-8(13)6-10(9)11(14)4-5-17(12)16-15-7/h2-3,6,11H,4-5,14H2,1H3
InChIKeyOHKDNPOMECLSNS-UHFFFAOYSA-N
XLogP2.31
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The IUPAC name of 9-chloro-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine (CID 175844369) is 9-chloro-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine.
What is the SMILES notation for 9-chloro-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The canonical SMILES for 9-chloro-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine is Cc1nnn2c1-c1ccc(Cl)cc1C(N)CC2.
What is the InChIKey of 9-chloro-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The InChIKey is OHKDNPOMECLSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-7-12-9-3-2-8(13)6-10(9)11(14)4-5-17(12)16-15-7/h2-3,6,11H,4-5,14H2,1H3.
What are the key properties of 9-chloro-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
9-chloro-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine has a molecular weight of 248.72 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine is sourced from PubChem (CID 175844369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).