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

C12H17N5OS2 — CID 2986542

IUPAC2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCCCc1nnc(SCC(=O)Nc2nccs2)n1C
InChIInChI=1S/C12H17N5OS2/c1-3-4-5-9-15-16-12(17(9)2)20-8-10(18)14-11-13-6-7-19-11/h6-7H,3-5,8H2,1-2H3,(H,13,14,18)
InChIKeyRATBUQYBKBEOTI-UHFFFAOYSA-N
MW311.44 g/mol
LogP2.35
Rot. Bonds7

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

2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 2986542) has the molecular formula C12H17N5OS2 and a molecular weight of 311.44 g/mol. Its IUPAC name is 2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID2986542
Molecular FormulaC12H17N5OS2
Molecular Weight311.44 g/mol
Exact Mass311.09
IUPAC Name2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCCCCc1nnc(SCC(=O)Nc2nccs2)n1C
InChIInChI=1S/C12H17N5OS2/c1-3-4-5-9-15-16-12(17(9)2)20-8-10(18)14-11-13-6-7-19-11/h6-7H,3-5,8H2,1-2H3,(H,13,14,18)
InChIKeyRATBUQYBKBEOTI-UHFFFAOYSA-N
XLogP2.35
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 2986542) is 2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is CCCCc1nnc(SCC(=O)Nc2nccs2)n1C.
What is the InChIKey of 2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is RATBUQYBKBEOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS2/c1-3-4-5-9-15-16-12(17(9)2)20-8-10(18)14-11-13-6-7-19-11/h6-7H,3-5,8H2,1-2H3,(H,13,14,18).
What are the key properties of 2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 311.44 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 2986542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).