N-tert-butyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C12H16N4OS2 — CID 2649575

IUPACN-tert-butyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C12H16N4OS2/c1-12(2,3)14-9(17)7-19-11-13-10(15-16-11)8-5-4-6-18-8/h4-6H,7H2,1-3H3,(H,14,17)(H,13,15,16)
InChIKeyVGTCYQCDBPNFIL-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.54
Rot. Bonds4

About N-tert-butyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-tert-butyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2649575) has the molecular formula C12H16N4OS2 and a molecular weight of 296.42 g/mol. Its IUPAC name is N-tert-butyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2649575
Molecular FormulaC12H16N4OS2
Molecular Weight296.42 g/mol
Exact Mass296.08
IUPAC NameN-tert-butyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C12H16N4OS2/c1-12(2,3)14-9(17)7-19-11-13-10(15-16-11)8-5-4-6-18-8/h4-6H,7H2,1-3H3,(H,14,17)(H,13,15,16)
InChIKeyVGTCYQCDBPNFIL-UHFFFAOYSA-N
XLogP2.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2649575) is N-tert-butyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)(C)NC(=O)CSc1n[nH]c(-c2cccs2)n1.
What is the InChIKey of N-tert-butyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is VGTCYQCDBPNFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS2/c1-12(2,3)14-9(17)7-19-11-13-10(15-16-11)8-5-4-6-18-8/h4-6H,7H2,1-3H3,(H,14,17)(H,13,15,16).
What are the key properties of N-tert-butyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-tert-butyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 296.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2649575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).