N-(5-tert-butyl-2-hydroxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide

C15H20N4O2 — CID 31118603

IUPACN-(5-tert-butyl-2-hydroxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C)(C)c1ccc(O)c(NC(=O)CCn2cncn2)c1
InChIInChI=1S/C15H20N4O2/c1-15(2,3)11-4-5-13(20)12(8-11)18-14(21)6-7-19-10-16-9-17-19/h4-5,8-10,20H,6-7H2,1-3H3,(H,18,21)
InChIKeyOCYNJAJBXVCXEM-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.31
Rot. Bonds4

About N-(5-tert-butyl-2-hydroxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide

N-(5-tert-butyl-2-hydroxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 31118603) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-(5-tert-butyl-2-hydroxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-hydroxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID31118603
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC NameN-(5-tert-butyl-2-hydroxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C)(C)c1ccc(O)c(NC(=O)CCn2cncn2)c1
InChIInChI=1S/C15H20N4O2/c1-15(2,3)11-4-5-13(20)12(8-11)18-14(21)6-7-19-10-16-9-17-19/h4-5,8-10,20H,6-7H2,1-3H3,(H,18,21)
InChIKeyOCYNJAJBXVCXEM-UHFFFAOYSA-N
XLogP2.31
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 71980818
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CID 19577610
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CID 121300516
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CID 709595
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CID 709596
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CID 6457750
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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide (CID 31118603) is N-(5-tert-butyl-2-hydroxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-(5-tert-butyl-2-hydroxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-(5-tert-butyl-2-hydroxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide is CC(C)(C)c1ccc(O)c(NC(=O)CCn2cncn2)c1.
What is the InChIKey of N-(5-tert-butyl-2-hydroxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is OCYNJAJBXVCXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-15(2,3)11-4-5-13(20)12(8-11)18-14(21)6-7-19-10-16-9-17-19/h4-5,8-10,20H,6-7H2,1-3H3,(H,18,21).
What are the key properties of N-(5-tert-butyl-2-hydroxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide?
N-(5-tert-butyl-2-hydroxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 288.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-hydroxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 31118603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).