N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2-methylpropanamide

C13H16N4OS — CID 58676302

IUPACN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C13H16N4OS/c1-9(2)11(18)14-12-15-13(17-16-12)19-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyDEFIGQOBQVKZAM-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.69
Rot. Bonds5

About N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2-methylpropanamide

N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2-methylpropanamide (PubChem CID 58676302) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2-methylpropanamide
PubChem CID58676302
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C13H16N4OS/c1-9(2)11(18)14-12-15-13(17-16-12)19-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyDEFIGQOBQVKZAM-UHFFFAOYSA-N
XLogP2.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2-methylpropanamide?
The IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2-methylpropanamide (CID 58676302) is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2-methylpropanamide.
What is the SMILES notation for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2-methylpropanamide?
The canonical SMILES for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2-methylpropanamide is CC(C)C(=O)Nc1nc(SCc2ccccc2)n[nH]1.
What is the InChIKey of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2-methylpropanamide?
The InChIKey is DEFIGQOBQVKZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-9(2)11(18)14-12-15-13(17-16-12)19-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,14,15,16,17,18).
What are the key properties of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2-methylpropanamide?
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2-methylpropanamide has a molecular weight of 276.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2-methylpropanamide is sourced from PubChem (CID 58676302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).