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

C16H17N5O3S2 — CID 7272554

IUPAC2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)c(OC)c1
InChIInChI=1S/C16H17N5O3S2/c1-23-10-5-6-11(12(8-10)24-2)18-14(22)9-26-16-20-19-15(21(16)17)13-4-3-7-25-13/h3-8H,9,17H2,1-2H3,(H,18,22)
InChIKeyLUTQTDHTECNRIR-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.47
Rot. Bonds7

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

2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 7272554) has the molecular formula C16H17N5O3S2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID7272554
Molecular FormulaC16H17N5O3S2
Molecular Weight391.48 g/mol
Exact Mass391.08
IUPAC Name2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)c(OC)c1
InChIInChI=1S/C16H17N5O3S2/c1-23-10-5-6-11(12(8-10)24-2)18-14(22)9-26-16-20-19-15(21(16)17)13-4-3-7-25-13/h3-8H,9,17H2,1-2H3,(H,18,22)
InChIKeyLUTQTDHTECNRIR-UHFFFAOYSA-N
XLogP2.47
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.47
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-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide (CID 7272554) is 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2N)c(OC)c1.
What is the InChIKey of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is LUTQTDHTECNRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S2/c1-23-10-5-6-11(12(8-10)24-2)18-14(22)9-26-16-20-19-15(21(16)17)13-4-3-7-25-13/h3-8H,9,17H2,1-2H3,(H,18,22).
What are the key properties of 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 391.48 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 7272554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).