[(8S)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone

C26H21N5OS — CID 67451779

IUPAC[(8S)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESC[C@H]1c2nnc(-c3ccc4ccccc4n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C26H21N5OS/c1-17-24-28-29-25(22-13-12-18-5-2-3-6-21(18)27-22)31(24)15-14-30(17)26(32)20-10-8-19(9-11-20)23-7-4-16-33-23/h2-13,16-17H,14-15H2,1H3/t17-/m0/s1
InChIKeyMRCBRDNAFRAZBW-KRWDZBQOSA-N
MW451.56 g/mol
LogP5.44
Rot. Bonds3

About [(8S)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone

[(8S)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (PubChem CID 67451779) has the molecular formula C26H21N5OS and a molecular weight of 451.56 g/mol. Its IUPAC name is [(8S)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(8S)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
PubChem CID67451779
Molecular FormulaC26H21N5OS
Molecular Weight451.56 g/mol
Exact Mass451.15
IUPAC Name[(8S)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESC[C@H]1c2nnc(-c3ccc4ccccc4n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C26H21N5OS/c1-17-24-28-29-25(22-13-12-18-5-2-3-6-21(18)27-22)31(24)15-14-30(17)26(32)20-10-8-19(9-11-20)23-7-4-16-33-23/h2-13,16-17H,14-15H2,1H3/t17-/m0/s1
InChIKeyMRCBRDNAFRAZBW-KRWDZBQOSA-N
XLogP5.44
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(8S)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The IUPAC name of [(8S)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone (CID 67451779) is [(8S)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [(8S)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [(8S)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is C[C@H]1c2nnc(-c3ccc4ccccc4n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1.
What is the InChIKey of [(8S)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
The InChIKey is MRCBRDNAFRAZBW-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H21N5OS/c1-17-24-28-29-25(22-13-12-18-5-2-3-6-21(18)27-22)31(24)15-14-30(17)26(32)20-10-8-19(9-11-20)23-7-4-16-33-23/h2-13,16-17H,14-15H2,1H3/t17-/m0/s1.
What are the key properties of [(8S)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone?
[(8S)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone has a molecular weight of 451.56 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 67451779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).