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

C9H15N5O2S — CID 2410443

IUPACN-(tert-butylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C9H15N5O2S/c1-9(2,3)13-7(16)12-6(15)4-17-8-10-5-11-14-8/h5H,4H2,1-3H3,(H,10,11,14)(H2,12,13,15,16)
InChIKeyQEZOCBDZIOHJDH-UHFFFAOYSA-N
MW257.32 g/mol
LogP0.52
Rot. Bonds3

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

N-(tert-butylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2410443) has the molecular formula C9H15N5O2S and a molecular weight of 257.32 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2410443
Molecular FormulaC9H15N5O2S
Molecular Weight257.32 g/mol
Exact Mass257.09
IUPAC NameN-(tert-butylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCC(C)(C)NC(=O)NC(=O)CSc1ncn[nH]1
InChIInChI=1S/C9H15N5O2S/c1-9(2,3)13-7(16)12-6(15)4-17-8-10-5-11-14-8/h5H,4H2,1-3H3,(H,10,11,14)(H2,12,13,15,16)
InChIKeyQEZOCBDZIOHJDH-UHFFFAOYSA-N
XLogP0.52
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2410443) is N-(tert-butylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is CC(C)(C)NC(=O)NC(=O)CSc1ncn[nH]1.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is QEZOCBDZIOHJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2S/c1-9(2,3)13-7(16)12-6(15)4-17-8-10-5-11-14-8/h5H,4H2,1-3H3,(H,10,11,14)(H2,12,13,15,16).
What are the key properties of N-(tert-butylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-(tert-butylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 257.32 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2410443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).