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

C11H18N4O3S2 — CID 9373230

IUPAC(2S)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESCc1nnc(S[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C11H18N4O3S2/c1-7(19-11-14-13-8(2)15(11)3)10(16)12-9-4-5-20(17,18)6-9/h7,9H,4-6H2,1-3H3,(H,12,16)/t7-,9-/m0/s1
InChIKeyUUSAQNZDMCQAOE-CBAPKCEASA-N
MW318.42 g/mol
LogP-0.09
Rot. Bonds4

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

(2S)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 9373230) has the molecular formula C11H18N4O3S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2S)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID9373230
Molecular FormulaC11H18N4O3S2
Molecular Weight318.42 g/mol
Exact Mass318.08
IUPAC Name(2S)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
SMILESCc1nnc(S[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C11H18N4O3S2/c1-7(19-11-14-13-8(2)15(11)3)10(16)12-9-4-5-20(17,18)6-9/h7,9H,4-6H2,1-3H3,(H,12,16)/t7-,9-/m0/s1
InChIKeyUUSAQNZDMCQAOE-CBAPKCEASA-N
XLogP-0.09
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

N-cyclopentyl-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451150
N-cyclopropyl-2-[(4,5-diethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6466218
N-cyclopentyl-2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6470686
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 2999785
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-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4794869
N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24978737
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(2-methylpropylsulfonyl)acetamide
CID 45827182
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-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7845142

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of (2S)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide (CID 9373230) is (2S)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for (2S)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is Cc1nnc(S[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)n1C.
What is the InChIKey of (2S)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is UUSAQNZDMCQAOE-CBAPKCEASA-N. The full InChI is InChI=1S/C11H18N4O3S2/c1-7(19-11-14-13-8(2)15(11)3)10(16)12-9-4-5-20(17,18)6-9/h7,9H,4-6H2,1-3H3,(H,12,16)/t7-,9-/m0/s1.
What are the key properties of (2S)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide?
(2S)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 318.42 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 9373230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).