(2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one

C18H20N6OS — CID 41354285

IUPAC(2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
SMILESC[C@H](Sc1nc2ncccn2n1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H20N6OS/c1-14(26-18-20-17-19-8-5-9-24(17)21-18)16(25)23-12-10-22(11-13-23)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3/t14-/m0/s1
InChIKeyDVWOLVAGIXFHRM-AWEZNQCLSA-N
MW368.47 g/mol
LogP1.95
Rot. Bonds4

About (2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one

(2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one (PubChem CID 41354285) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is (2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
PubChem CID41354285
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Name(2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
SMILESC[C@H](Sc1nc2ncccn2n1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H20N6OS/c1-14(26-18-20-17-19-8-5-9-24(17)21-18)16(25)23-12-10-22(11-13-23)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3/t14-/m0/s1
InChIKeyDVWOLVAGIXFHRM-AWEZNQCLSA-N
XLogP1.95
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-(4-methylpiperidin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
CID 41351870
2-phenyl-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 24578511
ethyl 1-[(2S)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanoyl]piperidine-4-carboxylate
CID 40812923
1-[4-(3-methylphenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 24578605
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 51235450
(2R)-2-[(2-chloro-7H-purin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 40900749
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 7759872
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 24579367
1-(4-phenylpiperazin-1-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropan-1-one
CID 51280487
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 39073793
(2R)-1,2-bis(4-phenylpiperazin-1-yl)propan-1-one
CID 9250288
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 46619643

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
The IUPAC name of (2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one (CID 41354285) is (2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
The canonical SMILES for (2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one is C[C@H](Sc1nc2ncccn2n1)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
The InChIKey is DVWOLVAGIXFHRM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-14(26-18-20-17-19-8-5-9-24(17)21-18)16(25)23-12-10-22(11-13-23)15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one?
(2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one has a molecular weight of 368.47 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 41354285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).