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

C12H13N5O3S — CID 977165

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESNc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C12H13N5O3S/c13-11-15-12(17-16-11)21-5-10(18)14-4-7-1-2-8-9(3-7)20-6-19-8/h1-3H,4-6H2,(H,14,18)(H3,13,15,16,17)
InChIKeyHXWRXGRMOXKZRG-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.52
Rot. Bonds5

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 977165) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
PubChem CID977165
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESNc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C12H13N5O3S/c13-11-15-12(17-16-11)21-5-10(18)14-4-7-1-2-8-9(3-7)20-6-19-8/h1-3H,4-6H2,(H,14,18)(H3,13,15,16,17)
InChIKeyHXWRXGRMOXKZRG-UHFFFAOYSA-N
XLogP0.52
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.52
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-(1,3-benzodioxol-5-ylmethyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 977165) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is Nc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The InChIKey is HXWRXGRMOXKZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c13-11-15-12(17-16-11)21-5-10(18)14-4-7-1-2-8-9(3-7)20-6-19-8/h1-3H,4-6H2,(H,14,18)(H3,13,15,16,17).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 307.34 g/mol, XLogP of 0.52, 5 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-(1,3-benzodioxol-5-ylmethyl)acetamide is sourced from PubChem (CID 977165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).