9-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline

C17H21BClN3O2 — CID 70977855

IUPAC9-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1nnc2n1-c1c(Cl)cc(B3OC(C)(C)C(C)(C)O3)cc1CC2
InChIInChI=1S/C17H21BClN3O2/c1-10-20-21-14-7-6-11-8-12(9-13(19)15(11)22(10)14)18-23-16(2,3)17(4,5)24-18/h8-9H,6-7H2,1-5H3
InChIKeyPTNGLVALZZPYNZ-UHFFFAOYSA-N
MW345.64 g/mol
LogP2.63
Rot. Bonds1

About 9-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline

9-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 70977855) has the molecular formula C17H21BClN3O2 and a molecular weight of 345.64 g/mol. Its IUPAC name is 9-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name9-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID70977855
Molecular FormulaC17H21BClN3O2
Molecular Weight345.64 g/mol
Exact Mass345.14
IUPAC Name9-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
SMILESCc1nnc2n1-c1c(Cl)cc(B3OC(C)(C)C(C)(C)O3)cc1CC2
InChIInChI=1S/C17H21BClN3O2/c1-10-20-21-14-7-6-11-8-12(9-13(19)15(11)22(10)14)18-23-16(2,3)17(4,5)24-18/h8-9H,6-7H2,1-5H3
InChIKeyPTNGLVALZZPYNZ-UHFFFAOYSA-N
XLogP2.63
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.64
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 9-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline (CID 70977855) is 9-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 9-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 9-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline is Cc1nnc2n1-c1c(Cl)cc(B3OC(C)(C)C(C)(C)O3)cc1CC2.
What is the InChIKey of 9-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is PTNGLVALZZPYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BClN3O2/c1-10-20-21-14-7-6-11-8-12(9-13(19)15(11)22(10)14)18-23-16(2,3)17(4,5)24-18/h8-9H,6-7H2,1-5H3.
What are the key properties of 9-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline?
9-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 345.64 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 70977855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).