2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-3-yl)acetamide

C9H15N5O3S — CID 63924467

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-3-yl)acetamide
SMILESNc1ncn(CC(=O)NC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C9H15N5O3S/c10-9-11-6-14(13-9)4-8(15)12-7-2-1-3-18(16,17)5-7/h6-7H,1-5H2,(H2,10,13)(H,12,15)
InChIKeyJWRQUGADMQUIPW-UHFFFAOYSA-N
MW273.32 g/mol
LogP-1.45
Rot. Bonds3

About 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-3-yl)acetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-3-yl)acetamide (PubChem CID 63924467) has the molecular formula C9H15N5O3S and a molecular weight of 273.32 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-3-yl)acetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-3-yl)acetamide
PubChem CID63924467
Molecular FormulaC9H15N5O3S
Molecular Weight273.32 g/mol
Exact Mass273.09
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-3-yl)acetamide
SMILESNc1ncn(CC(=O)NC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C9H15N5O3S/c10-9-11-6-14(13-9)4-8(15)12-7-2-1-3-18(16,17)5-7/h6-7H,1-5H2,(H2,10,13)(H,12,15)
InChIKeyJWRQUGADMQUIPW-UHFFFAOYSA-N
XLogP-1.45
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-3-yl)acetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-3-yl)acetamide (CID 63924467) is 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-3-yl)acetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-3-yl)acetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-3-yl)acetamide is Nc1ncn(CC(=O)NC2CCCS(=O)(=O)C2)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-3-yl)acetamide?
The InChIKey is JWRQUGADMQUIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3S/c10-9-11-6-14(13-9)4-8(15)12-7-2-1-3-18(16,17)5-7/h6-7H,1-5H2,(H2,10,13)(H,12,15).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-3-yl)acetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-3-yl)acetamide has a molecular weight of 273.32 g/mol, XLogP of -1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-(1,1-dioxothian-3-yl)acetamide is sourced from PubChem (CID 63924467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).