2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)benzamide

C22H20N4O4S — CID 135567176

IUPAC2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)benzamide
SMILESCc1ccccc1-n1c(-c2cc(C(=O)N(C)Cc3cccs3)c(O)cc2O)n[nH]c1=O
InChIInChI=1S/C22H20N4O4S/c1-13-6-3-4-8-17(13)26-20(23-24-22(26)30)15-10-16(19(28)11-18(15)27)21(29)25(2)12-14-7-5-9-31-14/h3-11,27-28H,12H2,1-2H3,(H,24,30)
InChIKeyVAHNSEIURMSJCK-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.28
Rot. Bonds5

About 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)benzamide

2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 135567176) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)benzamide
PubChem CID135567176
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)benzamide
SMILESCc1ccccc1-n1c(-c2cc(C(=O)N(C)Cc3cccs3)c(O)cc2O)n[nH]c1=O
InChIInChI=1S/C22H20N4O4S/c1-13-6-3-4-8-17(13)26-20(23-24-22(26)30)15-10-16(19(28)11-18(15)27)21(29)25(2)12-14-7-5-9-31-14/h3-11,27-28H,12H2,1-2H3,(H,24,30)
InChIKeyVAHNSEIURMSJCK-UHFFFAOYSA-N
XLogP3.28
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)benzamide (CID 135567176) is 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)benzamide is Cc1ccccc1-n1c(-c2cc(C(=O)N(C)Cc3cccs3)c(O)cc2O)n[nH]c1=O.
What is the InChIKey of 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is VAHNSEIURMSJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-13-6-3-4-8-17(13)26-20(23-24-22(26)30)15-10-16(19(28)11-18(15)27)21(29)25(2)12-14-7-5-9-31-14/h3-11,27-28H,12H2,1-2H3,(H,24,30).
What are the key properties of 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)benzamide?
2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 436.49 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 135567176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).