5-methyl-1-(3-methylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]triazole-4-carboxamide

C22H25N5O4S — CID 55856668

IUPAC5-methyl-1-(3-methylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]triazole-4-carboxamide
SMILESCc1cccc(-n2nnc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C)c1
InChIInChI=1S/C22H25N5O4S/c1-16-4-3-5-19(14-16)27-17(2)21(24-25-27)22(28)23-15-18-6-8-20(9-7-18)32(29,30)26-10-12-31-13-11-26/h3-9,14H,10-13,15H2,1-2H3,(H,23,28)
InChIKeyQYOCTXRPFIZNNC-UHFFFAOYSA-N
MW455.54 g/mol
LogP1.84
Rot. Bonds6

About 5-methyl-1-(3-methylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]triazole-4-carboxamide

5-methyl-1-(3-methylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]triazole-4-carboxamide (PubChem CID 55856668) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 5-methyl-1-(3-methylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(3-methylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]triazole-4-carboxamide
PubChem CID55856668
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name5-methyl-1-(3-methylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]triazole-4-carboxamide
SMILESCc1cccc(-n2nnc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C)c1
InChIInChI=1S/C22H25N5O4S/c1-16-4-3-5-19(14-16)27-17(2)21(24-25-27)22(28)23-15-18-6-8-20(9-7-18)32(29,30)26-10-12-31-13-11-26/h3-9,14H,10-13,15H2,1-2H3,(H,23,28)
InChIKeyQYOCTXRPFIZNNC-UHFFFAOYSA-N
XLogP1.84
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-dichloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]pyridine-4-carboxamide
CID 26662569
5-amino-N-benzyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 3238804
2,6-difluoro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzamide
CID 51189803
N-[(4-methylphenyl)methyl]-5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 50837208
5-methyl-1-(3-methylphenyl)-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]triazole-4-carboxamide
CID 55880779
N-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 55886189
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 17447617
1-(4-chlorophenyl)-5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 24548447
2-(4-aminophenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 119690125
N'-(2,5-dimethylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]oxamide
CID 30126850
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]thiophene-2-carboxamide
CID 27861900
2-[[4-(3-methylphenyl)-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3190540

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-methylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(3-methylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]triazole-4-carboxamide (CID 55856668) is 5-methyl-1-(3-methylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(3-methylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(3-methylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]triazole-4-carboxamide is Cc1cccc(-n2nnc(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C)c1.
What is the InChIKey of 5-methyl-1-(3-methylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]triazole-4-carboxamide?
The InChIKey is QYOCTXRPFIZNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-16-4-3-5-19(14-16)27-17(2)21(24-25-27)22(28)23-15-18-6-8-20(9-7-18)32(29,30)26-10-12-31-13-11-26/h3-9,14H,10-13,15H2,1-2H3,(H,23,28).
What are the key properties of 5-methyl-1-(3-methylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]triazole-4-carboxamide?
5-methyl-1-(3-methylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]triazole-4-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-methylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 55856668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).