6-(5-bromo-3-methyltriazol-4-yl)-1,2,3,4-tetrahydroquinoline

C12H13BrN4 — CID 106463225

IUPAC6-(5-bromo-3-methyltriazol-4-yl)-1,2,3,4-tetrahydroquinoline
SMILESCn1nnc(Br)c1-c1ccc2c(c1)CCCN2
InChIInChI=1S/C12H13BrN4/c1-17-11(12(13)15-16-17)9-4-5-10-8(7-9)3-2-6-14-10/h4-5,7,14H,2-3,6H2,1H3
InChIKeyDFSZJAUEQSZYEW-UHFFFAOYSA-N
MW293.17 g/mol
LogP2.60
Rot. Bonds1

About 6-(5-bromo-3-methyltriazol-4-yl)-1,2,3,4-tetrahydroquinoline

6-(5-bromo-3-methyltriazol-4-yl)-1,2,3,4-tetrahydroquinoline (PubChem CID 106463225) has the molecular formula C12H13BrN4 and a molecular weight of 293.17 g/mol. Its IUPAC name is 6-(5-bromo-3-methyltriazol-4-yl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name6-(5-bromo-3-methyltriazol-4-yl)-1,2,3,4-tetrahydroquinoline
PubChem CID106463225
Molecular FormulaC12H13BrN4
Molecular Weight293.17 g/mol
Exact Mass292.03
IUPAC Name6-(5-bromo-3-methyltriazol-4-yl)-1,2,3,4-tetrahydroquinoline
SMILESCn1nnc(Br)c1-c1ccc2c(c1)CCCN2
InChIInChI=1S/C12H13BrN4/c1-17-11(12(13)15-16-17)9-4-5-10-8(7-9)3-2-6-14-10/h4-5,7,14H,2-3,6H2,1H3
InChIKeyDFSZJAUEQSZYEW-UHFFFAOYSA-N
XLogP2.60
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-3-methyltriazol-4-yl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 6-(5-bromo-3-methyltriazol-4-yl)-1,2,3,4-tetrahydroquinoline (CID 106463225) is 6-(5-bromo-3-methyltriazol-4-yl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 6-(5-bromo-3-methyltriazol-4-yl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 6-(5-bromo-3-methyltriazol-4-yl)-1,2,3,4-tetrahydroquinoline is Cn1nnc(Br)c1-c1ccc2c(c1)CCCN2.
What is the InChIKey of 6-(5-bromo-3-methyltriazol-4-yl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is DFSZJAUEQSZYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4/c1-17-11(12(13)15-16-17)9-4-5-10-8(7-9)3-2-6-14-10/h4-5,7,14H,2-3,6H2,1H3.
What are the key properties of 6-(5-bromo-3-methyltriazol-4-yl)-1,2,3,4-tetrahydroquinoline?
6-(5-bromo-3-methyltriazol-4-yl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 293.17 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-3-methyltriazol-4-yl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 106463225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).