6-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline-4-carbonitrile

C21H15ClN6 — CID 133327781

IUPAC6-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline-4-carbonitrile
SMILESN#Cc1cc(N2CCn3c(nnc3-c3ccccc3)C2)nc2ccc(Cl)cc12
InChIInChI=1S/C21H15ClN6/c22-16-6-7-18-17(11-16)15(12-23)10-19(24-18)27-8-9-28-20(13-27)25-26-21(28)14-4-2-1-3-5-14/h1-7,10-11H,8-9,13H2
InChIKeyBSUVUSKMSFYOQU-UHFFFAOYSA-N
MW386.85 g/mol
LogP4.04
Rot. Bonds2

About 6-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline-4-carbonitrile

6-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline-4-carbonitrile (PubChem CID 133327781) has the molecular formula C21H15ClN6 and a molecular weight of 386.85 g/mol. Its IUPAC name is 6-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline-4-carbonitrile
PubChem CID133327781
Molecular FormulaC21H15ClN6
Molecular Weight386.85 g/mol
Exact Mass386.10
IUPAC Name6-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline-4-carbonitrile
SMILESN#Cc1cc(N2CCn3c(nnc3-c3ccccc3)C2)nc2ccc(Cl)cc12
InChIInChI=1S/C21H15ClN6/c22-16-6-7-18-17(11-16)15(12-23)10-19(24-18)27-8-9-28-20(13-27)25-26-21(28)14-4-2-1-3-5-14/h1-7,10-11H,8-9,13H2
InChIKeyBSUVUSKMSFYOQU-UHFFFAOYSA-N
XLogP4.04
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline-4-carbonitrile?
The IUPAC name of 6-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline-4-carbonitrile (CID 133327781) is 6-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline-4-carbonitrile.
What is the SMILES notation for 6-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline-4-carbonitrile?
The canonical SMILES for 6-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline-4-carbonitrile is N#Cc1cc(N2CCn3c(nnc3-c3ccccc3)C2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline-4-carbonitrile?
The InChIKey is BSUVUSKMSFYOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6/c22-16-6-7-18-17(11-16)15(12-23)10-19(24-18)27-8-9-28-20(13-27)25-26-21(28)14-4-2-1-3-5-14/h1-7,10-11H,8-9,13H2.
What are the key properties of 6-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline-4-carbonitrile?
6-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline-4-carbonitrile has a molecular weight of 386.85 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline-4-carbonitrile is sourced from PubChem (CID 133327781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).