N-hydroxy-7-[4-(2-methylphenyl)triazol-1-yl]heptanamide

C16H22N4O2 — CID 46200966

IUPACN-hydroxy-7-[4-(2-methylphenyl)triazol-1-yl]heptanamide
SMILESCc1ccccc1-c1cn(CCCCCCC(=O)NO)nn1
InChIInChI=1S/C16H22N4O2/c1-13-8-5-6-9-14(13)15-12-20(19-17-15)11-7-3-2-4-10-16(21)18-22/h5-6,8-9,12,22H,2-4,7,10-11H2,1H3,(H,18,21)
InChIKeyINCXVBPIBXZDLY-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.71
Rot. Bonds8

About N-hydroxy-7-[4-(2-methylphenyl)triazol-1-yl]heptanamide

N-hydroxy-7-[4-(2-methylphenyl)triazol-1-yl]heptanamide (PubChem CID 46200966) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N-hydroxy-7-[4-(2-methylphenyl)triazol-1-yl]heptanamide.

Molecular Properties

Compound NameN-hydroxy-7-[4-(2-methylphenyl)triazol-1-yl]heptanamide
PubChem CID46200966
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC NameN-hydroxy-7-[4-(2-methylphenyl)triazol-1-yl]heptanamide
SMILESCc1ccccc1-c1cn(CCCCCCC(=O)NO)nn1
InChIInChI=1S/C16H22N4O2/c1-13-8-5-6-9-14(13)15-12-20(19-17-15)11-7-3-2-4-10-16(21)18-22/h5-6,8-9,12,22H,2-4,7,10-11H2,1H3,(H,18,21)
InChIKeyINCXVBPIBXZDLY-UHFFFAOYSA-N
XLogP2.71
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-7-[4-(2-methylphenyl)triazol-1-yl]heptanamide?
The IUPAC name of N-hydroxy-7-[4-(2-methylphenyl)triazol-1-yl]heptanamide (CID 46200966) is N-hydroxy-7-[4-(2-methylphenyl)triazol-1-yl]heptanamide.
What is the SMILES notation for N-hydroxy-7-[4-(2-methylphenyl)triazol-1-yl]heptanamide?
The canonical SMILES for N-hydroxy-7-[4-(2-methylphenyl)triazol-1-yl]heptanamide is Cc1ccccc1-c1cn(CCCCCCC(=O)NO)nn1.
What is the InChIKey of N-hydroxy-7-[4-(2-methylphenyl)triazol-1-yl]heptanamide?
The InChIKey is INCXVBPIBXZDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-13-8-5-6-9-14(13)15-12-20(19-17-15)11-7-3-2-4-10-16(21)18-22/h5-6,8-9,12,22H,2-4,7,10-11H2,1H3,(H,18,21).
What are the key properties of N-hydroxy-7-[4-(2-methylphenyl)triazol-1-yl]heptanamide?
N-hydroxy-7-[4-(2-methylphenyl)triazol-1-yl]heptanamide has a molecular weight of 302.38 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-7-[4-(2-methylphenyl)triazol-1-yl]heptanamide is sourced from PubChem (CID 46200966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).