N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C8H14N4OS — CID 575336

IUPACN-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCC(C)(C)NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C8H14N4OS/c1-8(2,3)11-6(13)4-14-7-9-5-10-12-7/h5H,4H2,1-3H3,(H,11,13)(H,9,10,12)
InChIKeyRNSNKGVZBHQYNS-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.81
Rot. Bonds3

About N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 575336) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID575336
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC NameN-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCC(C)(C)NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C8H14N4OS/c1-8(2,3)11-6(13)4-14-7-9-5-10-12-7/h5H,4H2,1-3H3,(H,11,13)(H,9,10,12)
InChIKeyRNSNKGVZBHQYNS-UHFFFAOYSA-N
XLogP0.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 575336) is N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is CC(C)(C)NC(=O)CSc1ncn[nH]1.
What is the InChIKey of N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is RNSNKGVZBHQYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-8(2,3)11-6(13)4-14-7-9-5-10-12-7/h5H,4H2,1-3H3,(H,11,13)(H,9,10,12).
What are the key properties of N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 214.29 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 575336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).