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

C16H20N4O3S2 — CID 8553826

IUPAC(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-c2nc(S[C@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)n[nH]2)cc1
InChIInChI=1S/C16H20N4O3S2/c1-10-3-5-12(6-4-10)14-18-16(20-19-14)24-11(2)15(21)17-13-7-8-25(22,23)9-13/h3-6,11,13H,7-9H2,1-2H3,(H,17,21)(H,18,19,20)/t11-,13-/m1/s1
InChIKeyZGVGKPNYSNYQCV-DGCLKSJQSA-N
MW380.50 g/mol
LogP1.56
Rot. Bonds5

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

(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 8553826) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID8553826
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC Name(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-c2nc(S[C@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)n[nH]2)cc1
InChIInChI=1S/C16H20N4O3S2/c1-10-3-5-12(6-4-10)14-18-16(20-19-14)24-11(2)15(21)17-13-7-8-25(22,23)9-13/h3-6,11,13H,7-9H2,1-2H3,(H,17,21)(H,18,19,20)/t11-,13-/m1/s1
InChIKeyZGVGKPNYSNYQCV-DGCLKSJQSA-N
XLogP1.56
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738844
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954000
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735059
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735062
(2S)-N-carbamoyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818255
(2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7557169
(2S)-N-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8553850
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 25356330
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 41252869
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2549273
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 11907954
(2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738957

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 8553826) is (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(-c2nc(S[C@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)n[nH]2)cc1.
What is the InChIKey of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is ZGVGKPNYSNYQCV-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-10-3-5-12(6-4-10)14-18-16(20-19-14)24-11(2)15(21)17-13-7-8-25(22,23)9-13/h3-6,11,13H,7-9H2,1-2H3,(H,17,21)(H,18,19,20)/t11-,13-/m1/s1.
What are the key properties of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 380.50 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 8553826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).