(2,4-dimethyl-1,3-thiazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid

C21H25N5O3S — CID 166598403

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid
SMILESCc1nc(C)c(C(=O)N2CCn3nc(-c4ccccc4)nc3[C@@H]2C(C)C)s1.O=CO
InChIInChI=1S/C20H23N5OS.CH2O2/c1-12(2)16-19-22-18(15-8-6-5-7-9-15)23-25(19)11-10-24(16)20(26)17-13(3)21-14(4)27-17;2-1-3/h5-9,12,16H,10-11H2,1-4H3;1H,(H,2,3)/t16-;/m0./s1
InChIKeyWQUIZVIUKMNFBN-NTISSMGPSA-N
MW427.53 g/mol
LogP3.57
Rot. Bonds3

About (2,4-dimethyl-1,3-thiazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid

(2,4-dimethyl-1,3-thiazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid (PubChem CID 166598403) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid
PubChem CID166598403
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid
SMILESCc1nc(C)c(C(=O)N2CCn3nc(-c4ccccc4)nc3[C@@H]2C(C)C)s1.O=CO
InChIInChI=1S/C20H23N5OS.CH2O2/c1-12(2)16-19-22-18(15-8-6-5-7-9-15)23-25(19)11-10-24(16)20(26)17-13(3)21-14(4)27-17;2-1-3/h5-9,12,16H,10-11H2,1-4H3;1H,(H,2,3)/t16-;/m0./s1
InChIKeyWQUIZVIUKMNFBN-NTISSMGPSA-N
XLogP3.57
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,4-dimethyl-1,3-thiazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid with MolForge

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Related Compounds

2-cyclopropyl-1-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethanone;formic acid
CID 166598940
(2,4-dimethyl-1,3-oxazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
CID 164695559
formic acid;[1-(methoxymethyl)cyclopropyl]-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
CID 166599922
(2,5-dimethyl-1H-imidazol-4-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
CID 164697805
3-hydroxy-1-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propan-1-one
CID 164695835
1-methyl-5-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]pyridin-2-one
CID 164691158
1,1-dimethyl-3-[2-oxo-2-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethyl]urea
CID 164691265
[4-(aminomethyl)phenyl]-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;hydrochloride
CID 171317425
(5-hydroxy-3-pyridinyl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
CID 164693252
1-methyl-3-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]pyridin-2-one
CID 164688513
(5-cyclopropyl-1-methylpyrazol-3-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
CID 164695344
[3-(dimethylamino)phenyl]-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
CID 164690495

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid (CID 166598403) is (2,4-dimethyl-1,3-thiazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid is Cc1nc(C)c(C(=O)N2CCn3nc(-c4ccccc4)nc3[C@@H]2C(C)C)s1.O=CO.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid?
The InChIKey is WQUIZVIUKMNFBN-NTISSMGPSA-N. The full InChI is InChI=1S/C20H23N5OS.CH2O2/c1-12(2)16-19-22-18(15-8-6-5-7-9-15)23-25(19)11-10-24(16)20(26)17-13(3)21-14(4)27-17;2-1-3/h5-9,12,16H,10-11H2,1-4H3;1H,(H,2,3)/t16-;/m0./s1.
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid?
(2,4-dimethyl-1,3-thiazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid has a molecular weight of 427.53 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-thiazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;formic acid is sourced from PubChem (CID 166598403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).