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

C8H12N6O2S — CID 2628654

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C8H12N6O2S/c1-2-3-10-7(16)11-5(15)4-17-8-12-6(9)13-14-8/h2H,1,3-4H2,(H3,9,12,13,14)(H2,10,11,15,16)
InChIKeyLDANNLAMASIIGL-UHFFFAOYSA-N
MW256.29 g/mol
LogP-0.51
Rot. Bonds5

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (PubChem CID 2628654) has the molecular formula C8H12N6O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
PubChem CID2628654
Molecular FormulaC8H12N6O2S
Molecular Weight256.29 g/mol
Exact Mass256.07
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C8H12N6O2S/c1-2-3-10-7(16)11-5(15)4-17-8-12-6(9)13-14-8/h2H,1,3-4H2,(H3,9,12,13,14)(H2,10,11,15,16)
InChIKeyLDANNLAMASIIGL-UHFFFAOYSA-N
XLogP-0.51
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-(prop-2-enylcarbamoyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (CID 2628654) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide is C=CCNC(=O)NC(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?
The InChIKey is LDANNLAMASIIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O2S/c1-2-3-10-7(16)11-5(15)4-17-8-12-6(9)13-14-8/h2H,1,3-4H2,(H3,9,12,13,14)(H2,10,11,15,16).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide has a molecular weight of 256.29 g/mol, XLogP of -0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide is sourced from PubChem (CID 2628654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).