(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C15H18N4O3S2 — CID 8738844

IUPAC(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N4O3S2/c1-10(14(20)16-12-7-8-24(21,22)9-12)23-15-17-13(18-19-15)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,16,20)(H,17,18,19)/t10-,12+/m0/s1
InChIKeyNLZBAHFXXLWXFM-CMPLNLGQSA-N
MW366.47 g/mol
LogP1.26
Rot. Bonds5

About (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8738844) has the molecular formula C15H18N4O3S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8738844
Molecular FormulaC15H18N4O3S2
Molecular Weight366.47 g/mol
Exact Mass366.08
IUPAC Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N4O3S2/c1-10(14(20)16-12-7-8-24(21,22)9-12)23-15-17-13(18-19-15)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,16,20)(H,17,18,19)/t10-,12+/m0/s1
InChIKeyNLZBAHFXXLWXFM-CMPLNLGQSA-N
XLogP1.26
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8553826
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954000
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 41252869
(2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738957
(2S)-N-(2-phenylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908423
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735062
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735059
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride
CID 71319951
(2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738914
(2R)-N-(4-fluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7556545
(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 27356562
(2S)-N-(2-cyanophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8570428

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8738844) is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is NLZBAHFXXLWXFM-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H18N4O3S2/c1-10(14(20)16-12-7-8-24(21,22)9-12)23-15-17-13(18-19-15)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,16,20)(H,17,18,19)/t10-,12+/m0/s1.
What are the key properties of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 366.47 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8738844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).