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

C12H15N5O3S — CID 796220

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nncn2N)c(OC)c1
InChIInChI=1S/C12H15N5O3S/c1-19-8-3-4-9(10(5-8)20-2)15-11(18)6-21-12-16-14-7-17(12)13/h3-5,7H,6,13H2,1-2H3,(H,15,18)
InChIKeyHIBQDBZHQFWFPJ-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.74
Rot. Bonds6

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

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 796220) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID796220
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nncn2N)c(OC)c1
InChIInChI=1S/C12H15N5O3S/c1-19-8-3-4-9(10(5-8)20-2)15-11(18)6-21-12-16-14-7-17(12)13/h3-5,7H,6,13H2,1-2H3,(H,15,18)
InChIKeyHIBQDBZHQFWFPJ-UHFFFAOYSA-N
XLogP0.74
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide (CID 796220) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nncn2N)c(OC)c1.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is HIBQDBZHQFWFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-19-8-3-4-9(10(5-8)20-2)15-11(18)6-21-12-16-14-7-17(12)13/h3-5,7H,6,13H2,1-2H3,(H,15,18).
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 309.35 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 796220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).