2-phenyl-1-pyrrolidin-1-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone

C20H23N5OS — CID 55737932

IUPAC2-phenyl-1-pyrrolidin-1-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
SMILESCc1nc2nc(SC(C(=O)N3CCCC3)c3ccccc3)nn2c(C)c1C
InChIInChI=1S/C20H23N5OS/c1-13-14(2)21-19-22-20(23-25(19)15(13)3)27-17(16-9-5-4-6-10-16)18(26)24-11-7-8-12-24/h4-6,9-10,17H,7-8,11-12H2,1-3H3
InChIKeyBHIRZSLNRBPING-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.51
Rot. Bonds4

About 2-phenyl-1-pyrrolidin-1-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone

2-phenyl-1-pyrrolidin-1-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone (PubChem CID 55737932) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 2-phenyl-1-pyrrolidin-1-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-pyrrolidin-1-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
PubChem CID55737932
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name2-phenyl-1-pyrrolidin-1-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
SMILESCc1nc2nc(SC(C(=O)N3CCCC3)c3ccccc3)nn2c(C)c1C
InChIInChI=1S/C20H23N5OS/c1-13-14(2)21-19-22-20(23-25(19)15(13)3)27-17(16-9-5-4-6-10-16)18(26)24-11-7-8-12-24/h4-6,9-10,17H,7-8,11-12H2,1-3H3
InChIKeyBHIRZSLNRBPING-UHFFFAOYSA-N
XLogP3.51
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 93011629
2-phenyl-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 24578511
1-morpholin-4-yl-2-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 17409352
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 60601392
(2S)-N-ethyl-N-phenyl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 51952063
methyl (2R)-2-thiophen-3-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
CID 124883203
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 60519630
1-(4-methylpiperazin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 78902862
(2R)-2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25334103
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7698603
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7696703
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone
CID 75864681

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-pyrrolidin-1-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
The IUPAC name of 2-phenyl-1-pyrrolidin-1-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone (CID 55737932) is 2-phenyl-1-pyrrolidin-1-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 2-phenyl-1-pyrrolidin-1-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
The canonical SMILES for 2-phenyl-1-pyrrolidin-1-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone is Cc1nc2nc(SC(C(=O)N3CCCC3)c3ccccc3)nn2c(C)c1C.
What is the InChIKey of 2-phenyl-1-pyrrolidin-1-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
The InChIKey is BHIRZSLNRBPING-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-13-14(2)21-19-22-20(23-25(19)15(13)3)27-17(16-9-5-4-6-10-16)18(26)24-11-7-8-12-24/h4-6,9-10,17H,7-8,11-12H2,1-3H3.
What are the key properties of 2-phenyl-1-pyrrolidin-1-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone?
2-phenyl-1-pyrrolidin-1-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone has a molecular weight of 381.51 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-pyrrolidin-1-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 55737932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).