N-(2-phenylsulfanylethyl)-2-(1,2,4-triazol-1-yl)propanamide

C13H16N4OS — CID 42891631

IUPACN-(2-phenylsulfanylethyl)-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)NCCSc1ccccc1)n1cncn1
InChIInChI=1S/C13H16N4OS/c1-11(17-10-14-9-16-17)13(18)15-7-8-19-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,15,18)
InChIKeyCZXQWXXVKHCQOF-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.75
Rot. Bonds6

About N-(2-phenylsulfanylethyl)-2-(1,2,4-triazol-1-yl)propanamide

N-(2-phenylsulfanylethyl)-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 42891631) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID42891631
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-(2-phenylsulfanylethyl)-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)NCCSc1ccccc1)n1cncn1
InChIInChI=1S/C13H16N4OS/c1-11(17-10-14-9-16-17)13(18)15-7-8-19-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,15,18)
InChIKeyCZXQWXXVKHCQOF-UHFFFAOYSA-N
XLogP1.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylsulfanylethyl)-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-(2-phenylsulfanylethyl)-2-(1,2,4-triazol-1-yl)propanamide (CID 42891631) is N-(2-phenylsulfanylethyl)-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-(2-phenylsulfanylethyl)-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-(2-phenylsulfanylethyl)-2-(1,2,4-triazol-1-yl)propanamide is CC(C(=O)NCCSc1ccccc1)n1cncn1.
What is the InChIKey of N-(2-phenylsulfanylethyl)-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is CZXQWXXVKHCQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-11(17-10-14-9-16-17)13(18)15-7-8-19-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,15,18).
What are the key properties of N-(2-phenylsulfanylethyl)-2-(1,2,4-triazol-1-yl)propanamide?
N-(2-phenylsulfanylethyl)-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 276.37 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 42891631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).