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

C9H11N5O2S — CID 977112

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESNc1nc(SCC(=O)NCc2ccco2)n[nH]1
InChIInChI=1S/C9H11N5O2S/c10-8-12-9(14-13-8)17-5-7(15)11-4-6-2-1-3-16-6/h1-3H,4-5H2,(H,11,15)(H3,10,12,13,14)
InChIKeyHAPKVOMFVGNYTO-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.39
Rot. Bonds5

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 977112) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID977112
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESNc1nc(SCC(=O)NCc2ccco2)n[nH]1
InChIInChI=1S/C9H11N5O2S/c10-8-12-9(14-13-8)17-5-7(15)11-4-6-2-1-3-16-6/h1-3H,4-5H2,(H,11,15)(H3,10,12,13,14)
InChIKeyHAPKVOMFVGNYTO-UHFFFAOYSA-N
XLogP0.39
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 977112) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is Nc1nc(SCC(=O)NCc2ccco2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is HAPKVOMFVGNYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c10-8-12-9(14-13-8)17-5-7(15)11-4-6-2-1-3-16-6/h1-3H,4-5H2,(H,11,15)(H3,10,12,13,14).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 253.29 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 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-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 977112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).