2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C11H13N5OS2 — CID 6467181

IUPAC2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC=CCn1c(C)nnc1SCC(=O)Nc1nccs1
InChIInChI=1S/C11H13N5OS2/c1-3-5-16-8(2)14-15-11(16)19-7-9(17)13-10-12-4-6-18-10/h3-4,6H,1,5,7H2,2H3,(H,12,13,17)
InChIKeyDSKHDZAQEZYRCF-UHFFFAOYSA-N
MW295.39 g/mol
LogP1.96
Rot. Bonds6

About 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 6467181) has the molecular formula C11H13N5OS2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID6467181
Molecular FormulaC11H13N5OS2
Molecular Weight295.39 g/mol
Exact Mass295.06
IUPAC Name2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC=CCn1c(C)nnc1SCC(=O)Nc1nccs1
InChIInChI=1S/C11H13N5OS2/c1-3-5-16-8(2)14-15-11(16)19-7-9(17)13-10-12-4-6-18-10/h3-4,6H,1,5,7H2,2H3,(H,12,13,17)
InChIKeyDSKHDZAQEZYRCF-UHFFFAOYSA-N
XLogP1.96
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 6467181) is 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is C=CCn1c(C)nnc1SCC(=O)Nc1nccs1.
What is the InChIKey of 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is DSKHDZAQEZYRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS2/c1-3-5-16-8(2)14-15-11(16)19-7-9(17)13-10-12-4-6-18-10/h3-4,6H,1,5,7H2,2H3,(H,12,13,17).
What are the key properties of 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 295.39 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 6467181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).