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

C16H16N6O2S — CID 1051760

IUPAC2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2N)cc1
InChIInChI=1S/C16H16N6O2S/c1-24-13-6-4-12(5-7-13)19-14(23)10-25-16-21-20-15(22(16)17)11-3-2-8-18-9-11/h2-9H,10,17H2,1H3,(H,19,23)
InChIKeyXEYSQOGXTRSGAK-UHFFFAOYSA-N
MW356.41 g/mol
LogP1.79
Rot. Bonds6

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

2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 1051760) has the molecular formula C16H16N6O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID1051760
Molecular FormulaC16H16N6O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC Name2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2N)cc1
InChIInChI=1S/C16H16N6O2S/c1-24-13-6-4-12(5-7-13)19-14(23)10-25-16-21-20-15(22(16)17)11-3-2-8-18-9-11/h2-9H,10,17H2,1H3,(H,19,23)
InChIKeyXEYSQOGXTRSGAK-UHFFFAOYSA-N
XLogP1.79
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 1051760) is 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2N)cc1.
What is the InChIKey of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is XEYSQOGXTRSGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S/c1-24-13-6-4-12(5-7-13)19-14(23)10-25-16-21-20-15(22(16)17)11-3-2-8-18-9-11/h2-9H,10,17H2,1H3,(H,19,23).
What are the key properties of 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 356.41 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1051760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).