N-(5-butan-2-yl-2-hydroxyphenyl)-3-(1,2,4-triazol-4-yl)benzamide

C19H20N4O2 — CID 6458744

IUPACN-(5-butan-2-yl-2-hydroxyphenyl)-3-(1,2,4-triazol-4-yl)benzamide
SMILESCCC(C)c1ccc(O)c(NC(=O)c2cccc(-n3cnnc3)c2)c1
InChIInChI=1S/C19H20N4O2/c1-3-13(2)14-7-8-18(24)17(10-14)22-19(25)15-5-4-6-16(9-15)23-11-20-21-12-23/h4-13,24H,3H2,1-2H3,(H,22,25)
InChIKeyKDINRFIMGCBWNI-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.74
Rot. Bonds5

About N-(5-butan-2-yl-2-hydroxyphenyl)-3-(1,2,4-triazol-4-yl)benzamide

N-(5-butan-2-yl-2-hydroxyphenyl)-3-(1,2,4-triazol-4-yl)benzamide (PubChem CID 6458744) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is N-(5-butan-2-yl-2-hydroxyphenyl)-3-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-(5-butan-2-yl-2-hydroxyphenyl)-3-(1,2,4-triazol-4-yl)benzamide
PubChem CID6458744
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC NameN-(5-butan-2-yl-2-hydroxyphenyl)-3-(1,2,4-triazol-4-yl)benzamide
SMILESCCC(C)c1ccc(O)c(NC(=O)c2cccc(-n3cnnc3)c2)c1
InChIInChI=1S/C19H20N4O2/c1-3-13(2)14-7-8-18(24)17(10-14)22-19(25)15-5-4-6-16(9-15)23-11-20-21-12-23/h4-13,24H,3H2,1-2H3,(H,22,25)
InChIKeyKDINRFIMGCBWNI-UHFFFAOYSA-N
XLogP3.74
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.74
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-(5-butan-2-yl-2-hydroxyphenyl)-3-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-(5-butan-2-yl-2-hydroxyphenyl)-3-(1,2,4-triazol-4-yl)benzamide (CID 6458744) is N-(5-butan-2-yl-2-hydroxyphenyl)-3-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-(5-butan-2-yl-2-hydroxyphenyl)-3-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-(5-butan-2-yl-2-hydroxyphenyl)-3-(1,2,4-triazol-4-yl)benzamide is CCC(C)c1ccc(O)c(NC(=O)c2cccc(-n3cnnc3)c2)c1.
What is the InChIKey of N-(5-butan-2-yl-2-hydroxyphenyl)-3-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is KDINRFIMGCBWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-3-13(2)14-7-8-18(24)17(10-14)22-19(25)15-5-4-6-16(9-15)23-11-20-21-12-23/h4-13,24H,3H2,1-2H3,(H,22,25).
What are the key properties of N-(5-butan-2-yl-2-hydroxyphenyl)-3-(1,2,4-triazol-4-yl)benzamide?
N-(5-butan-2-yl-2-hydroxyphenyl)-3-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 336.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butan-2-yl-2-hydroxyphenyl)-3-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 6458744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).