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

C16H14N6O3S — CID 1242202

IUPAC2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccncc1
InChIInChI=1S/C16H14N6O3S/c17-22-15(10-3-5-18-6-4-10)20-21-16(22)26-8-14(23)19-11-1-2-12-13(7-11)25-9-24-12/h1-7H,8-9,17H2,(H,19,23)
InChIKeyJPCOKCJIZJMPOB-UHFFFAOYSA-N
MW370.39 g/mol
LogP1.51
Rot. Bonds5

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

2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 1242202) has the molecular formula C16H14N6O3S and a molecular weight of 370.39 g/mol. Its IUPAC name is 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID1242202
Molecular FormulaC16H14N6O3S
Molecular Weight370.39 g/mol
Exact Mass370.08
IUPAC Name2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESNn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccncc1
InChIInChI=1S/C16H14N6O3S/c17-22-15(10-3-5-18-6-4-10)20-21-16(22)26-8-14(23)19-11-1-2-12-13(7-11)25-9-24-12/h1-7H,8-9,17H2,(H,19,23)
InChIKeyJPCOKCJIZJMPOB-UHFFFAOYSA-N
XLogP1.51
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide (CID 1242202) is 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide is Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccncc1.
What is the InChIKey of 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is JPCOKCJIZJMPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3S/c17-22-15(10-3-5-18-6-4-10)20-21-16(22)26-8-14(23)19-11-1-2-12-13(7-11)25-9-24-12/h1-7H,8-9,17H2,(H,19,23).
What are the key properties of 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 370.39 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 1242202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).