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

C13H17N5O4S — CID 2302184

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2n[nH]c(N)n2)cc(OC)c1OC
InChIInChI=1S/C13H17N5O4S/c1-20-8-4-7(5-9(21-2)11(8)22-3)15-10(19)6-23-13-16-12(14)17-18-13/h4-5H,6H2,1-3H3,(H,15,19)(H3,14,16,17,18)
InChIKeyMRLVVRZISVSTSD-UHFFFAOYSA-N
MW339.38 g/mol
LogP1.14
Rot. Bonds7

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 2302184) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID2302184
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2n[nH]c(N)n2)cc(OC)c1OC
InChIInChI=1S/C13H17N5O4S/c1-20-8-4-7(5-9(21-2)11(8)22-3)15-10(19)6-23-13-16-12(14)17-18-13/h4-5H,6H2,1-3H3,(H,15,19)(H3,14,16,17,18)
InChIKeyMRLVVRZISVSTSD-UHFFFAOYSA-N
XLogP1.14
TPSA124.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 2302184) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2n[nH]c(N)n2)cc(OC)c1OC.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is MRLVVRZISVSTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4S/c1-20-8-4-7(5-9(21-2)11(8)22-3)15-10(19)6-23-13-16-12(14)17-18-13/h4-5H,6H2,1-3H3,(H,15,19)(H3,14,16,17,18).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 339.38 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 2302184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).