(2R)-1-(4-tert-butylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one

C18H20N4OS — CID 41351728

IUPAC(2R)-1-(4-tert-butylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
SMILESC[C@@H](Sc1nc2ncccn2n1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H20N4OS/c1-12(24-17-20-16-19-10-5-11-22(16)21-17)15(23)13-6-8-14(9-7-13)18(2,3)4/h5-12H,1-4H3/t12-/m1/s1
InChIKeyYOJWWKJMOXBWPU-GFCCVEGCSA-N
MW340.45 g/mol
LogP3.79
Rot. Bonds4

About (2R)-1-(4-tert-butylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one

(2R)-1-(4-tert-butylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one (PubChem CID 41351728) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is (2R)-1-(4-tert-butylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-tert-butylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
PubChem CID41351728
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name(2R)-1-(4-tert-butylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
SMILESC[C@@H](Sc1nc2ncccn2n1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H20N4OS/c1-12(24-17-20-16-19-10-5-11-22(16)21-17)15(23)13-6-8-14(9-7-13)18(2,3)4/h5-12H,1-4H3/t12-/m1/s1
InChIKeyYOJWWKJMOXBWPU-GFCCVEGCSA-N
XLogP3.79
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]phenyl]ethyl]acetamide
CID 51294386
N-(4-acetylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
CID 46675895
(2S)-1-(2-methyl-1H-indol-3-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
CID 41351952
(2S)-1-(4-methylpiperidin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
CID 41351870
(2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
CID 41354285
(2R)-N-cycloheptyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
CID 41354115
(2R)-N-(ethylcarbamoyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
CID 40853802
N-[(2-chlorophenyl)methyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
CID 42928937
(2S)-N-[(3-fluorophenyl)methyl]-N-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
CID 41352361
N-[(3-fluorophenyl)methyl]-N-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
CID 42886860
N,N-dimethyl-2-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 42895535
(2R)-N,N-dimethyl-2-phenyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 41353341

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-tert-butylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
The IUPAC name of (2R)-1-(4-tert-butylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one (CID 41351728) is (2R)-1-(4-tert-butylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2R)-1-(4-tert-butylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
The canonical SMILES for (2R)-1-(4-tert-butylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one is C[C@@H](Sc1nc2ncccn2n1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R)-1-(4-tert-butylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
The InChIKey is YOJWWKJMOXBWPU-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-12(24-17-20-16-19-10-5-11-22(16)21-17)15(23)13-6-8-14(9-7-13)18(2,3)4/h5-12H,1-4H3/t12-/m1/s1.
What are the key properties of (2R)-1-(4-tert-butylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
(2R)-1-(4-tert-butylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one has a molecular weight of 340.45 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-tert-butylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 41351728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).