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

C20H17N5OS — CID 170190926

IUPAC[(8R)-3-(1,3-benzothiazol-2-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-phenylmethanone
SMILESC[C@@H]1c2nnc(-c3nc4ccccc4s3)n2CCN1C(=O)c1ccccc1
InChIInChI=1S/C20H17N5OS/c1-13-17-22-23-18(19-21-15-9-5-6-10-16(15)27-19)25(17)12-11-24(13)20(26)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3/t13-/m1/s1
InChIKeyYOYUZHAWEXCNRT-CYBMUJFWSA-N
MW375.46 g/mol
LogP3.77
Rot. Bonds2

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

[(8R)-3-(1,3-benzothiazol-2-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-phenylmethanone (PubChem CID 170190926) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is [(8R)-3-(1,3-benzothiazol-2-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-phenylmethanone.

Molecular Properties

Compound Name[(8R)-3-(1,3-benzothiazol-2-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-phenylmethanone
PubChem CID170190926
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name[(8R)-3-(1,3-benzothiazol-2-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-phenylmethanone
SMILESC[C@@H]1c2nnc(-c3nc4ccccc4s3)n2CCN1C(=O)c1ccccc1
InChIInChI=1S/C20H17N5OS/c1-13-17-22-23-18(19-21-15-9-5-6-10-16(15)27-19)25(17)12-11-24(13)20(26)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3/t13-/m1/s1
InChIKeyYOYUZHAWEXCNRT-CYBMUJFWSA-N
XLogP3.77
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
[(8R)-3,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-phenylmethanone
CID 169036001
(8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-(4-phenylphenyl)methanone
CID 71225081
(4-fluorophenyl)-[(8R)-8-methyl-3-quinolin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 67452275
(4-fluorophenyl)-[(8S)-8-methyl-3-(2-phenyl-1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 67451093
[(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
(4-fluorophenyl)-[(8R)-3-[6-(2-fluoropropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 177370987
[(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
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
[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
(4-fluorophenyl)-[(8R)-8-methyl-3-[3-(oxan-4-yl)-1,2,4-thiadiazol-5-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 155212006
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

Frequently Asked Questions

What is the IUPAC name of [(8R)-3-(1,3-benzothiazol-2-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-phenylmethanone?
The IUPAC name of [(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) is [(8R)-3-(1,3-benzothiazol-2-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-phenylmethanone.
What is the SMILES notation for [(8R)-3-(1,3-benzothiazol-2-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-phenylmethanone?
The canonical SMILES for [(8R)-3-(1,3-benzothiazol-2-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-phenylmethanone is C[C@@H]1c2nnc(-c3nc4ccccc4s3)n2CCN1C(=O)c1ccccc1.
What is the InChIKey of [(8R)-3-(1,3-benzothiazol-2-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-phenylmethanone?
The InChIKey is YOYUZHAWEXCNRT-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-13-17-22-23-18(19-21-15-9-5-6-10-16(15)27-19)25(17)12-11-24(13)20(26)14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3/t13-/m1/s1.
What are the key properties of [(8R)-3-(1,3-benzothiazol-2-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-phenylmethanone?
[(8R)-3-(1,3-benzothiazol-2-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-phenylmethanone has a molecular weight of 375.46 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-3-(1,3-benzothiazol-2-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-phenylmethanone is sourced from PubChem (CID 170190926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).