2-methyl-5-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide

C23H20N4O3S — CID 166231046

IUPAC2-methyl-5-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C23H20N4O3S/c1-15-8-13-19(31(2,29)30)14-20(15)23(28)24-18-11-9-17(10-12-18)22-25-21(26-27-22)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyCUPSHCSBXLWTEW-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.10
Rot. Bonds5

About 2-methyl-5-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide

2-methyl-5-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide (PubChem CID 166231046) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide
PubChem CID166231046
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name2-methyl-5-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C23H20N4O3S/c1-15-8-13-19(31(2,29)30)14-20(15)23(28)24-18-11-9-17(10-12-18)22-25-21(26-27-22)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyCUPSHCSBXLWTEW-UHFFFAOYSA-N
XLogP4.10
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide
CID 166192784
3-(methanesulfonamido)-4-methyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 166231057
2-methyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-sulfamoylbenzamide
CID 49424419
2-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide
CID 167923606
2-methyl-5-methylsulfonyl-N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzamide
CID 166182879
2-methyl-5-[(2-methylphenyl)sulfamoyl]-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 55982879
2-methyl-5-methylsulfonyl-N-[4-(1,2,4-triazol-4-yl)phenyl]benzamide
CID 166181364
2-methyl-N-(3-methylphenyl)-5-methylsulfonylbenzamide
CID 9341567
N-(3-chloro-4-methylphenyl)-2-methyl-5-methylsulfonylbenzamide
CID 26087165
2-methyl-5-morpholin-4-ylsulfonyl-N-(4-phenylphenyl)benzamide
CID 2676901
N-(4-methylsulfonylphenyl)-2-phenylbenzamide
CID 47005035
N-[4-(cyclopropanecarbonylamino)phenyl]-2-methyl-5-methylsulfonylbenzamide
CID 25275763

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide?
The IUPAC name of 2-methyl-5-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide (CID 166231046) is 2-methyl-5-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide?
The canonical SMILES for 2-methyl-5-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide is Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1.
What is the InChIKey of 2-methyl-5-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide?
The InChIKey is CUPSHCSBXLWTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-15-8-13-19(31(2,29)30)14-20(15)23(28)24-18-11-9-17(10-12-18)22-25-21(26-27-22)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,24,28)(H,25,26,27).
What are the key properties of 2-methyl-5-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide?
2-methyl-5-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide has a molecular weight of 432.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-N-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]benzamide is sourced from PubChem (CID 166231046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).