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

C24H21FN4O4 — CID 135899100

IUPACN-[(4-fluorophenyl)methyl]-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccccc1-n1c(-c2cc(C(=O)N(C)Cc3ccc(F)cc3)c(O)cc2O)n[nH]c1=O
InChIInChI=1S/C24H21FN4O4/c1-14-5-3-4-6-19(14)29-22(26-27-24(29)33)17-11-18(21(31)12-20(17)30)23(32)28(2)13-15-7-9-16(25)10-8-15/h3-12,30-31H,13H2,1-2H3,(H,27,33)
InChIKeyCIMIVZIQMDNRPP-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.36
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide (PubChem CID 135899100) has the molecular formula C24H21FN4O4 and a molecular weight of 448.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide
PubChem CID135899100
Molecular FormulaC24H21FN4O4
Molecular Weight448.45 g/mol
Exact Mass448.15
IUPAC NameN-[(4-fluorophenyl)methyl]-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide
SMILESCc1ccccc1-n1c(-c2cc(C(=O)N(C)Cc3ccc(F)cc3)c(O)cc2O)n[nH]c1=O
InChIInChI=1S/C24H21FN4O4/c1-14-5-3-4-6-19(14)29-22(26-27-24(29)33)17-11-18(21(31)12-20(17)30)23(32)28(2)13-15-7-9-16(25)10-8-15/h3-12,30-31H,13H2,1-2H3,(H,27,33)
InChIKeyCIMIVZIQMDNRPP-UHFFFAOYSA-N
XLogP3.36
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide (CID 135899100) is N-[(4-fluorophenyl)methyl]-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide is Cc1ccccc1-n1c(-c2cc(C(=O)N(C)Cc3ccc(F)cc3)c(O)cc2O)n[nH]c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide?
The InChIKey is CIMIVZIQMDNRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4/c1-14-5-3-4-6-19(14)29-22(26-27-24(29)33)17-11-18(21(31)12-20(17)30)23(32)28(2)13-15-7-9-16(25)10-8-15/h3-12,30-31H,13H2,1-2H3,(H,27,33).
What are the key properties of N-[(4-fluorophenyl)methyl]-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide?
N-[(4-fluorophenyl)methyl]-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide has a molecular weight of 448.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 135899100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).