N-butyl-2,4-dihydroxy-N-methyl-5-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)benzamide

C20H22N4O4 — CID 137290217

IUPACN-butyl-2,4-dihydroxy-N-methyl-5-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCCCCN(C)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2)c(O)cc1O
InChIInChI=1S/C20H22N4O4/c1-3-4-10-23(2)19(27)15-11-14(16(25)12-17(15)26)18-21-22-20(28)24(18)13-8-6-5-7-9-13/h5-9,11-12,25-26H,3-4,10H2,1-2H3,(H,22,28)
InChIKeyPHYBXAQDXCJFDV-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.51
Rot. Bonds6

About N-butyl-2,4-dihydroxy-N-methyl-5-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)benzamide

N-butyl-2,4-dihydroxy-N-methyl-5-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)benzamide (PubChem CID 137290217) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-butyl-2,4-dihydroxy-N-methyl-5-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound NameN-butyl-2,4-dihydroxy-N-methyl-5-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)benzamide
PubChem CID137290217
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC NameN-butyl-2,4-dihydroxy-N-methyl-5-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCCCCN(C)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2)c(O)cc1O
InChIInChI=1S/C20H22N4O4/c1-3-4-10-23(2)19(27)15-11-14(16(25)12-17(15)26)18-21-22-20(28)24(18)13-8-6-5-7-9-13/h5-9,11-12,25-26H,3-4,10H2,1-2H3,(H,22,28)
InChIKeyPHYBXAQDXCJFDV-UHFFFAOYSA-N
XLogP2.51
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2,4-dihydroxy-N-methyl-5-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of N-butyl-2,4-dihydroxy-N-methyl-5-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)benzamide (CID 137290217) is N-butyl-2,4-dihydroxy-N-methyl-5-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for N-butyl-2,4-dihydroxy-N-methyl-5-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for N-butyl-2,4-dihydroxy-N-methyl-5-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)benzamide is CCCCN(C)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2)c(O)cc1O.
What is the InChIKey of N-butyl-2,4-dihydroxy-N-methyl-5-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)benzamide?
The InChIKey is PHYBXAQDXCJFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-3-4-10-23(2)19(27)15-11-14(16(25)12-17(15)26)18-21-22-20(28)24(18)13-8-6-5-7-9-13/h5-9,11-12,25-26H,3-4,10H2,1-2H3,(H,22,28).
What are the key properties of N-butyl-2,4-dihydroxy-N-methyl-5-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)benzamide?
N-butyl-2,4-dihydroxy-N-methyl-5-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)benzamide has a molecular weight of 382.42 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,4-dihydroxy-N-methyl-5-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 137290217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).