N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide

C18H18N4OS — CID 47057284

IUPACN-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
SMILESCC(Sc1nncn1C)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C18H18N4OS/c1-13(24-18-21-19-12-22(18)2)15-9-6-10-16(11-15)20-17(23)14-7-4-3-5-8-14/h3-13H,1-2H3,(H,20,23)
InChIKeyBTJHNHKMMJBRLF-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.92
Rot. Bonds5

About N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide

N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide (PubChem CID 47057284) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
PubChem CID47057284
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
SMILESCC(Sc1nncn1C)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C18H18N4OS/c1-13(24-18-21-19-12-22(18)2)15-9-6-10-16(11-15)20-17(23)14-7-4-3-5-8-14/h3-13H,1-2H3,(H,20,23)
InChIKeyBTJHNHKMMJBRLF-UHFFFAOYSA-N
XLogP3.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
The IUPAC name of N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide (CID 47057284) is N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
The canonical SMILES for N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide is CC(Sc1nncn1C)c1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
The InChIKey is BTJHNHKMMJBRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-13(24-18-21-19-12-22(18)2)15-9-6-10-16(11-15)20-17(23)14-7-4-3-5-8-14/h3-13H,1-2H3,(H,20,23).
What are the key properties of N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide has a molecular weight of 338.44 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide is sourced from PubChem (CID 47057284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).