N-(3-methylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C13H16N4OS — CID 851338

IUPACN-(3-methylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1cccc(NC(=O)CCSc2nncn2C)c1
InChIInChI=1S/C13H16N4OS/c1-10-4-3-5-11(8-10)15-12(18)6-7-19-13-16-14-9-17(13)2/h3-5,8-9H,6-7H2,1-2H3,(H,15,18)
InChIKeyIJYKUVTUYLIIFJ-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.24
Rot. Bonds5

About N-(3-methylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(3-methylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 851338) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID851338
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-(3-methylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1cccc(NC(=O)CCSc2nncn2C)c1
InChIInChI=1S/C13H16N4OS/c1-10-4-3-5-11(8-10)15-12(18)6-7-19-13-16-14-9-17(13)2/h3-5,8-9H,6-7H2,1-2H3,(H,15,18)
InChIKeyIJYKUVTUYLIIFJ-UHFFFAOYSA-N
XLogP2.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-methylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 851338) is N-(3-methylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-methylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-methylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1cccc(NC(=O)CCSc2nncn2C)c1.
What is the InChIKey of N-(3-methylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is IJYKUVTUYLIIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-10-4-3-5-11(8-10)15-12(18)6-7-19-13-16-14-9-17(13)2/h3-5,8-9H,6-7H2,1-2H3,(H,15,18).
What are the key properties of N-(3-methylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(3-methylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 276.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 851338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).