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

C13H22N4O3S2 — CID 25482720

IUPAC(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(C)c1nc(S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C13H22N4O3S2/c1-8(2)11-14-13(16-15-11)21-9(3)12(18)17(4)10-5-6-22(19,20)7-10/h8-10H,5-7H2,1-4H3,(H,14,15,16)/t9-,10+/m0/s1
InChIKeyHAFALETWBQPXEL-VHSXEESVSA-N
MW346.48 g/mol
LogP1.05
Rot. Bonds5

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

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 25482720) has the molecular formula C13H22N4O3S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID25482720
Molecular FormulaC13H22N4O3S2
Molecular Weight346.48 g/mol
Exact Mass346.11
IUPAC Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(C)c1nc(S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C13H22N4O3S2/c1-8(2)11-14-13(16-15-11)21-9(3)12(18)17(4)10-5-6-22(19,20)7-10/h8-10H,5-7H2,1-4H3,(H,14,15,16)/t9-,10+/m0/s1
InChIKeyHAFALETWBQPXEL-VHSXEESVSA-N
XLogP1.05
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

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Related Compounds

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3620700
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 25161715
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16286234
N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24978737
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7845475
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7845476
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7845482
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7845483
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7845485
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8112241
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8112289
N-(2-methylpropyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 166193384

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 25482720) is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(C)c1nc(S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n[nH]1.
What is the InChIKey of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is HAFALETWBQPXEL-VHSXEESVSA-N. The full InChI is InChI=1S/C13H22N4O3S2/c1-8(2)11-14-13(16-15-11)21-9(3)12(18)17(4)10-5-6-22(19,20)7-10/h8-10H,5-7H2,1-4H3,(H,14,15,16)/t9-,10+/m0/s1.
What are the key properties of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 346.48 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 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]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 25482720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).