(4-chlorophenyl)-[(8R)-8-methyl-3-(6-methyl-1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C21H18ClN5OS — CID 162686567

IUPAC(4-chlorophenyl)-[(8R)-8-methyl-3-(6-methyl-1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1ccc2nc(-c3nnc4n3CCN(C(=O)c3ccc(Cl)cc3)[C@@H]4C)sc2c1
InChIInChI=1S/C21H18ClN5OS/c1-12-3-8-16-17(11-12)29-20(23-16)19-25-24-18-13(2)26(9-10-27(18)19)21(28)14-4-6-15(22)7-5-14/h3-8,11,13H,9-10H2,1-2H3/t13-/m1/s1
InChIKeyMRXYDHMJNGHECZ-CYBMUJFWSA-N
MW423.93 g/mol
LogP4.73
Rot. Bonds2

About (4-chlorophenyl)-[(8R)-8-methyl-3-(6-methyl-1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(4-chlorophenyl)-[(8R)-8-methyl-3-(6-methyl-1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 162686567) has the molecular formula C21H18ClN5OS and a molecular weight of 423.93 g/mol. Its IUPAC name is (4-chlorophenyl)-[(8R)-8-methyl-3-(6-methyl-1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(8R)-8-methyl-3-(6-methyl-1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID162686567
Molecular FormulaC21H18ClN5OS
Molecular Weight423.93 g/mol
Exact Mass423.09
IUPAC Name(4-chlorophenyl)-[(8R)-8-methyl-3-(6-methyl-1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1ccc2nc(-c3nnc4n3CCN(C(=O)c3ccc(Cl)cc3)[C@@H]4C)sc2c1
InChIInChI=1S/C21H18ClN5OS/c1-12-3-8-16-17(11-12)29-20(23-16)19-25-24-18-13(2)26(9-10-27(18)19)21(28)14-4-6-15(22)7-5-14/h3-8,11,13H,9-10H2,1-2H3/t13-/m1/s1
InChIKeyMRXYDHMJNGHECZ-CYBMUJFWSA-N
XLogP4.73
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-chlorophenyl)-[(8R)-8-methyl-3-(6-methyl-1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone with MolForge

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Related Compounds

[(8R)-3-(1,3-benzothiazol-2-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-phenylmethanone
CID 170190926
(4-chlorophenyl)-[(8R)-8-methyl-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 162686448
(4-chlorophenyl)-[8-methyl-3-(5-methylfuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 122587702
[3-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone
CID 67451720
[(8R)-3-(3-amino-1,2,4-thiadiazol-5-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone
CID 162686540
(3,4-difluorophenyl)-[(8R)-8-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 86274838
1-benzothiophen-6-yl-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 177370981
[8-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone
CID 71225138
[(8R)-3-[3-(azetidin-1-yl)-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone
CID 170190975
1H-indol-5-yl-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 166067706
[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 71549769
[(8R)-3-(2-cyclopropyl-1,3-thiazol-4-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(3,4-difluorophenyl)methanone
CID 155711731

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(8R)-8-methyl-3-(6-methyl-1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(8R)-8-methyl-3-(6-methyl-1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 162686567) is (4-chlorophenyl)-[(8R)-8-methyl-3-(6-methyl-1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(8R)-8-methyl-3-(6-methyl-1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(8R)-8-methyl-3-(6-methyl-1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is Cc1ccc2nc(-c3nnc4n3CCN(C(=O)c3ccc(Cl)cc3)[C@@H]4C)sc2c1.
What is the InChIKey of (4-chlorophenyl)-[(8R)-8-methyl-3-(6-methyl-1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is MRXYDHMJNGHECZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18ClN5OS/c1-12-3-8-16-17(11-12)29-20(23-16)19-25-24-18-13(2)26(9-10-27(18)19)21(28)14-4-6-15(22)7-5-14/h3-8,11,13H,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of (4-chlorophenyl)-[(8R)-8-methyl-3-(6-methyl-1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(4-chlorophenyl)-[(8R)-8-methyl-3-(6-methyl-1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 423.93 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(8R)-8-methyl-3-(6-methyl-1,3-benzothiazol-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 162686567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).