2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C11H17N5O3S2 — CID 7716437

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESNn1cnnc1SCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N5O3S2/c12-15-7-13-14-11(15)20-5-10(17)16(8-1-2-8)9-3-4-21(18,19)6-9/h7-9H,1-6,12H2/t9-/m1/s1
InChIKeyVHJJLFWVFPDGBC-SECBINFHSA-N
MW331.42 g/mol
LogP-0.74
Rot. Bonds5

About 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 7716437) has the molecular formula C11H17N5O3S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID7716437
Molecular FormulaC11H17N5O3S2
Molecular Weight331.42 g/mol
Exact Mass331.08
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESNn1cnnc1SCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N5O3S2/c12-15-7-13-14-11(15)20-5-10(17)16(8-1-2-8)9-3-4-21(18,19)6-9/h7-9H,1-6,12H2/t9-/m1/s1
InChIKeyVHJJLFWVFPDGBC-SECBINFHSA-N
XLogP-0.74
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16306227
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16308489
N-(1,1-dioxothiolan-3-yl)-N-propyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 16268673
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352428
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352429
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7514187
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7514188
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7514199
N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7514201
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7514203
N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 7700191
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 7700194

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 7716437) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is Nn1cnnc1SCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is VHJJLFWVFPDGBC-SECBINFHSA-N. The full InChI is InChI=1S/C11H17N5O3S2/c12-15-7-13-14-11(15)20-5-10(17)16(8-1-2-8)9-3-4-21(18,19)6-9/h7-9H,1-6,12H2/t9-/m1/s1.
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 331.42 g/mol, XLogP of -0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 7716437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).