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

C15H20N4OS — CID 2410369

IUPACN-benzyl-N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CSc1ncn[nH]1
InChIInChI=1S/C15H20N4OS/c1-15(2,3)19(9-12-7-5-4-6-8-12)13(20)10-21-14-16-11-17-18-14/h4-8,11H,9-10H2,1-3H3,(H,16,17,18)
InChIKeyLPEHAGPWYSHATC-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.72
Rot. Bonds5

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

N-benzyl-N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 2410369) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is N-benzyl-N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID2410369
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC NameN-benzyl-N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)CSc1ncn[nH]1
InChIInChI=1S/C15H20N4OS/c1-15(2,3)19(9-12-7-5-4-6-8-12)13(20)10-21-14-16-11-17-18-14/h4-8,11H,9-10H2,1-3H3,(H,16,17,18)
InChIKeyLPEHAGPWYSHATC-UHFFFAOYSA-N
XLogP2.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-benzyl-N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 2410369) is N-benzyl-N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-benzyl-N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-benzyl-N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is CC(C)(C)N(Cc1ccccc1)C(=O)CSc1ncn[nH]1.
What is the InChIKey of N-benzyl-N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is LPEHAGPWYSHATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-15(2,3)19(9-12-7-5-4-6-8-12)13(20)10-21-14-16-11-17-18-14/h4-8,11H,9-10H2,1-3H3,(H,16,17,18).
What are the key properties of N-benzyl-N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-benzyl-N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 304.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 2410369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).