N-[4-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylpropanamide

C19H20N4O3S — CID 72737022

IUPACN-[4-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1ccc(C)cc1-c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C19H20N4O3S/c1-3-19(24)22-27(25,26)18-9-4-14(2)10-17(18)16-7-5-15(6-8-16)11-23-13-20-12-21-23/h4-10,12-13H,3,11H2,1-2H3,(H,22,24)
InChIKeyUTKOJRIKEMONMP-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.52
Rot. Bonds6

About N-[4-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylpropanamide

N-[4-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylpropanamide (PubChem CID 72737022) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[4-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylpropanamide.

Molecular Properties

Compound NameN-[4-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylpropanamide
PubChem CID72737022
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN-[4-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylpropanamide
SMILESCCC(=O)NS(=O)(=O)c1ccc(C)cc1-c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C19H20N4O3S/c1-3-19(24)22-27(25,26)18-9-4-14(2)10-17(18)16-7-5-15(6-8-16)11-23-13-20-12-21-23/h4-10,12-13H,3,11H2,1-2H3,(H,22,24)
InChIKeyUTKOJRIKEMONMP-UHFFFAOYSA-N
XLogP2.52
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylpropanamide?
The IUPAC name of N-[4-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylpropanamide (CID 72737022) is N-[4-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylpropanamide.
What is the SMILES notation for N-[4-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylpropanamide?
The canonical SMILES for N-[4-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylpropanamide is CCC(=O)NS(=O)(=O)c1ccc(C)cc1-c1ccc(Cn2cncn2)cc1.
What is the InChIKey of N-[4-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylpropanamide?
The InChIKey is UTKOJRIKEMONMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-3-19(24)22-27(25,26)18-9-4-14(2)10-17(18)16-7-5-15(6-8-16)11-23-13-20-12-21-23/h4-10,12-13H,3,11H2,1-2H3,(H,22,24).
What are the key properties of N-[4-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylpropanamide?
N-[4-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylpropanamide has a molecular weight of 384.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]sulfonylpropanamide is sourced from PubChem (CID 72737022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).