2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide

C8H13N5O3S2 — CID 43212629

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESNc1nc(SCC(=O)NC2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C8H13N5O3S2/c9-7-11-8(13-12-7)17-3-6(14)10-5-1-2-18(15,16)4-5/h5H,1-4H2,(H,10,14)(H3,9,11,12,13)
InChIKeyUBIGEYRFBPMMQC-UHFFFAOYSA-N
MW291.36 g/mol
LogP-1.22
Rot. Bonds4

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 43212629) has the molecular formula C8H13N5O3S2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID43212629
Molecular FormulaC8H13N5O3S2
Molecular Weight291.36 g/mol
Exact Mass291.05
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESNc1nc(SCC(=O)NC2CCS(=O)(=O)C2)n[nH]1
InChIInChI=1S/C8H13N5O3S2/c9-7-11-8(13-12-7)17-3-6(14)10-5-1-2-18(15,16)4-5/h5H,1-4H2,(H,10,14)(H3,9,11,12,13)
InChIKeyUBIGEYRFBPMMQC-UHFFFAOYSA-N
XLogP-1.22
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 43212629) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is Nc1nc(SCC(=O)NC2CCS(=O)(=O)C2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is UBIGEYRFBPMMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3S2/c9-7-11-8(13-12-7)17-3-6(14)10-5-1-2-18(15,16)4-5/h5H,1-4H2,(H,10,14)(H3,9,11,12,13).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 291.36 g/mol, XLogP of -1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 43212629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).