1-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine

C17H15ClN6 — CID 21495141

IUPAC1-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine
SMILESCNCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccn1)=NC2
InChIInChI=1S/C17H15ClN6/c1-19-9-15-22-23-16-10-21-17(13-4-2-3-7-20-13)12-8-11(18)5-6-14(12)24(15)16/h2-8,19H,9-10H2,1H3
InChIKeyAZMFWSQOHHABPJ-UHFFFAOYSA-N
MW338.80 g/mol
LogP2.39
Rot. Bonds3

About 1-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine

1-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine (PubChem CID 21495141) has the molecular formula C17H15ClN6 and a molecular weight of 338.80 g/mol. Its IUPAC name is 1-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine
PubChem CID21495141
Molecular FormulaC17H15ClN6
Molecular Weight338.80 g/mol
Exact Mass338.10
IUPAC Name1-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine
SMILESCNCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccn1)=NC2
InChIInChI=1S/C17H15ClN6/c1-19-9-15-22-23-16-10-21-17(13-4-2-3-7-20-13)12-8-11(18)5-6-14(12)24(15)16/h2-8,19H,9-10H2,1H3
InChIKeyAZMFWSQOHHABPJ-UHFFFAOYSA-N
XLogP2.39
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine?
The IUPAC name of 1-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine (CID 21495141) is 1-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine?
The canonical SMILES for 1-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine is CNCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccn1)=NC2.
What is the InChIKey of 1-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine?
The InChIKey is AZMFWSQOHHABPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6/c1-19-9-15-22-23-16-10-21-17(13-4-2-3-7-20-13)12-8-11(18)5-6-14(12)24(15)16/h2-8,19H,9-10H2,1H3.
What are the key properties of 1-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine?
1-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine has a molecular weight of 338.80 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine is sourced from PubChem (CID 21495141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).