3-bromo-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline

C14H12BrClN4 — CID 116785577

IUPAC3-bromo-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline
SMILESCC(C)c1nnc(Cl)n1-c1cccc2cc(Br)cnc12
InChIInChI=1S/C14H12BrClN4/c1-8(2)13-18-19-14(16)20(13)11-5-3-4-9-6-10(15)7-17-12(9)11/h3-8H,1-2H3
InChIKeyRMDSLWKGIKBENJ-UHFFFAOYSA-N
MW351.64 g/mol
LogP4.35
Rot. Bonds2

About 3-bromo-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline

3-bromo-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline (PubChem CID 116785577) has the molecular formula C14H12BrClN4 and a molecular weight of 351.64 g/mol. Its IUPAC name is 3-bromo-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline.

Molecular Properties

Compound Name3-bromo-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline
PubChem CID116785577
Molecular FormulaC14H12BrClN4
Molecular Weight351.64 g/mol
Exact Mass349.99
IUPAC Name3-bromo-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline
SMILESCC(C)c1nnc(Cl)n1-c1cccc2cc(Br)cnc12
InChIInChI=1S/C14H12BrClN4/c1-8(2)13-18-19-14(16)20(13)11-5-3-4-9-6-10(15)7-17-12(9)11/h3-8H,1-2H3
InChIKeyRMDSLWKGIKBENJ-UHFFFAOYSA-N
XLogP4.35
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.64
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline?
The IUPAC name of 3-bromo-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline (CID 116785577) is 3-bromo-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline.
What is the SMILES notation for 3-bromo-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline?
The canonical SMILES for 3-bromo-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline is CC(C)c1nnc(Cl)n1-c1cccc2cc(Br)cnc12.
What is the InChIKey of 3-bromo-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline?
The InChIKey is RMDSLWKGIKBENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN4/c1-8(2)13-18-19-14(16)20(13)11-5-3-4-9-6-10(15)7-17-12(9)11/h3-8H,1-2H3.
What are the key properties of 3-bromo-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline?
3-bromo-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline has a molecular weight of 351.64 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline is sourced from PubChem (CID 116785577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).