N-(2-hydroxy-5-propan-2-ylphenyl)-3-(1,2,4-triazol-4-yl)benzamide

C18H18N4O2 — CID 6457750

IUPACN-(2-hydroxy-5-propan-2-ylphenyl)-3-(1,2,4-triazol-4-yl)benzamide
SMILESCC(C)c1ccc(O)c(NC(=O)c2cccc(-n3cnnc3)c2)c1
InChIInChI=1S/C18H18N4O2/c1-12(2)13-6-7-17(23)16(9-13)21-18(24)14-4-3-5-15(8-14)22-10-19-20-11-22/h3-12,23H,1-2H3,(H,21,24)
InChIKeyATUDUDDLXBCTEU-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.35
Rot. Bonds4

About N-(2-hydroxy-5-propan-2-ylphenyl)-3-(1,2,4-triazol-4-yl)benzamide

N-(2-hydroxy-5-propan-2-ylphenyl)-3-(1,2,4-triazol-4-yl)benzamide (PubChem CID 6457750) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-(2-hydroxy-5-propan-2-ylphenyl)-3-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-propan-2-ylphenyl)-3-(1,2,4-triazol-4-yl)benzamide
PubChem CID6457750
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC NameN-(2-hydroxy-5-propan-2-ylphenyl)-3-(1,2,4-triazol-4-yl)benzamide
SMILESCC(C)c1ccc(O)c(NC(=O)c2cccc(-n3cnnc3)c2)c1
InChIInChI=1S/C18H18N4O2/c1-12(2)13-6-7-17(23)16(9-13)21-18(24)14-4-3-5-15(8-14)22-10-19-20-11-22/h3-12,23H,1-2H3,(H,21,24)
InChIKeyATUDUDDLXBCTEU-UHFFFAOYSA-N
XLogP3.35
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-propan-2-ylphenyl)-3-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-(2-hydroxy-5-propan-2-ylphenyl)-3-(1,2,4-triazol-4-yl)benzamide (CID 6457750) is N-(2-hydroxy-5-propan-2-ylphenyl)-3-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-(2-hydroxy-5-propan-2-ylphenyl)-3-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-(2-hydroxy-5-propan-2-ylphenyl)-3-(1,2,4-triazol-4-yl)benzamide is CC(C)c1ccc(O)c(NC(=O)c2cccc(-n3cnnc3)c2)c1.
What is the InChIKey of N-(2-hydroxy-5-propan-2-ylphenyl)-3-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is ATUDUDDLXBCTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-12(2)13-6-7-17(23)16(9-13)21-18(24)14-4-3-5-15(8-14)22-10-19-20-11-22/h3-12,23H,1-2H3,(H,21,24).
What are the key properties of N-(2-hydroxy-5-propan-2-ylphenyl)-3-(1,2,4-triazol-4-yl)benzamide?
N-(2-hydroxy-5-propan-2-ylphenyl)-3-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 322.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-propan-2-ylphenyl)-3-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 6457750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).