(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C18H26N5OS+ — CID 7818445

IUPAC(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC[NH+]1CCN(C(=O)[C@H](C)Sc2n[nH]c(-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C18H25N5OS/c1-4-22-9-11-23(12-10-22)17(24)14(3)25-18-19-16(20-21-18)15-7-5-13(2)6-8-15/h5-8,14H,4,9-12H2,1-3H3,(H,19,20,21)/p+1/t14-/m0/s1
InChIKeyCJIIXRHGWHPYPB-AWEZNQCLSA-O
MW360.51 g/mol
LogP1.01
Rot. Bonds5

About (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 7818445) has the molecular formula C18H26N5OS+ and a molecular weight of 360.51 g/mol. Its IUPAC name is (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID7818445
Molecular FormulaC18H26N5OS+
Molecular Weight360.51 g/mol
Exact Mass360.19
IUPAC Name(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC[NH+]1CCN(C(=O)[C@H](C)Sc2n[nH]c(-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C18H25N5OS/c1-4-22-9-11-23(12-10-22)17(24)14(3)25-18-19-16(20-21-18)15-7-5-13(2)6-8-15/h5-8,14H,4,9-12H2,1-3H3,(H,19,20,21)/p+1/t14-/m0/s1
InChIKeyCJIIXRHGWHPYPB-AWEZNQCLSA-O
XLogP1.01
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 51141892
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CID 11907954
(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 9266342
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7538143
(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
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(2S)-1-(4-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556461
(2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818255
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 18289460
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7896606
(2S)-N-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8553850
(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one
CID 7145311
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 7818445) is (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CC[NH+]1CCN(C(=O)[C@H](C)Sc2n[nH]c(-c3ccc(C)cc3)n2)CC1.
What is the InChIKey of (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is CJIIXRHGWHPYPB-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H25N5OS/c1-4-22-9-11-23(12-10-22)17(24)14(3)25-18-19-16(20-21-18)15-7-5-13(2)6-8-15/h5-8,14H,4,9-12H2,1-3H3,(H,19,20,21)/p+1/t14-/m0/s1.
What are the key properties of (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 360.51 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7818445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).