6-bromo-7,8-dichloro-2-pyrrolidin-1-yl-4-(1,2,4-triazol-1-yl)quinoline

C15H12BrCl2N5 — CID 170370295

IUPAC6-bromo-7,8-dichloro-2-pyrrolidin-1-yl-4-(1,2,4-triazol-1-yl)quinoline
SMILESClc1c(Br)cc2c(-n3cncn3)cc(N3CCCC3)nc2c1Cl
InChIInChI=1S/C15H12BrCl2N5/c16-10-5-9-11(23-8-19-7-20-23)6-12(22-3-1-2-4-22)21-15(9)14(18)13(10)17/h5-8H,1-4H2
InChIKeyBHGDVBZIJHEVSX-UHFFFAOYSA-N
MW413.11 g/mol
LogP4.49
Rot. Bonds2

About 6-bromo-7,8-dichloro-2-pyrrolidin-1-yl-4-(1,2,4-triazol-1-yl)quinoline

6-bromo-7,8-dichloro-2-pyrrolidin-1-yl-4-(1,2,4-triazol-1-yl)quinoline (PubChem CID 170370295) has the molecular formula C15H12BrCl2N5 and a molecular weight of 413.11 g/mol. Its IUPAC name is 6-bromo-7,8-dichloro-2-pyrrolidin-1-yl-4-(1,2,4-triazol-1-yl)quinoline.

Molecular Properties

Compound Name6-bromo-7,8-dichloro-2-pyrrolidin-1-yl-4-(1,2,4-triazol-1-yl)quinoline
PubChem CID170370295
Molecular FormulaC15H12BrCl2N5
Molecular Weight413.11 g/mol
Exact Mass410.97
IUPAC Name6-bromo-7,8-dichloro-2-pyrrolidin-1-yl-4-(1,2,4-triazol-1-yl)quinoline
SMILESClc1c(Br)cc2c(-n3cncn3)cc(N3CCCC3)nc2c1Cl
InChIInChI=1S/C15H12BrCl2N5/c16-10-5-9-11(23-8-19-7-20-23)6-12(22-3-1-2-4-22)21-15(9)14(18)13(10)17/h5-8H,1-4H2
InChIKeyBHGDVBZIJHEVSX-UHFFFAOYSA-N
XLogP4.49
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.11
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

7-bromo-6-chloro-2-pyrrolidin-1-yl-4-(1,2,4-triazol-1-yl)quinoline
CID 170370283
3-[[(2R)-1-[6-bromo-7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoic acid
CID 169177421
6,8-dichloro-2-methyl-4-(1,2,4-triazol-1-yl)quinoline
CID 14837827
8-bromo-6-chloro-2-piperidin-1-ylquinoline-4-carbonitrile
CID 175992745
4-(1,2,4-triazol-1-yl)quinolin-2-amine
CID 170518666
1-[2-bromo-4-[3-methyl-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]phenyl]-1,2,4-triazole
CID 123878752
3-[[(1S,3S,5S)-2-[7-bromo-6-chloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-2-azabicyclo[3.1.0]hexan-3-yl]methoxy]propanoic acid
CID 170366817
3-[[(6S)-5-[7,8-dichloro-4-(1,2,4-triazol-1-yl)quinolin-2-yl]-5-azaspiro[2.4]heptan-6-yl]methoxy]propanoic acid
CID 169177444
4-chloro-N-piperidin-1-yl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 83020439
6-bromo-4-(1,2,4-triazol-1-yl)quinoline
CID 121406014
6-bromo-8-chloro-2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]quinoline
CID 133437012
5-bromo-1-chloro-3-(4,4-difluoropiperidin-1-yl)-7-methylisoquinoline
CID 178041124

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7,8-dichloro-2-pyrrolidin-1-yl-4-(1,2,4-triazol-1-yl)quinoline?
The IUPAC name of 6-bromo-7,8-dichloro-2-pyrrolidin-1-yl-4-(1,2,4-triazol-1-yl)quinoline (CID 170370295) is 6-bromo-7,8-dichloro-2-pyrrolidin-1-yl-4-(1,2,4-triazol-1-yl)quinoline.
What is the SMILES notation for 6-bromo-7,8-dichloro-2-pyrrolidin-1-yl-4-(1,2,4-triazol-1-yl)quinoline?
The canonical SMILES for 6-bromo-7,8-dichloro-2-pyrrolidin-1-yl-4-(1,2,4-triazol-1-yl)quinoline is Clc1c(Br)cc2c(-n3cncn3)cc(N3CCCC3)nc2c1Cl.
What is the InChIKey of 6-bromo-7,8-dichloro-2-pyrrolidin-1-yl-4-(1,2,4-triazol-1-yl)quinoline?
The InChIKey is BHGDVBZIJHEVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2N5/c16-10-5-9-11(23-8-19-7-20-23)6-12(22-3-1-2-4-22)21-15(9)14(18)13(10)17/h5-8H,1-4H2.
What are the key properties of 6-bromo-7,8-dichloro-2-pyrrolidin-1-yl-4-(1,2,4-triazol-1-yl)quinoline?
6-bromo-7,8-dichloro-2-pyrrolidin-1-yl-4-(1,2,4-triazol-1-yl)quinoline has a molecular weight of 413.11 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7,8-dichloro-2-pyrrolidin-1-yl-4-(1,2,4-triazol-1-yl)quinoline is sourced from PubChem (CID 170370295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).