4-[[5-(2-chlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide

C22H18ClN5O2 — CID 164616536

IUPAC4-[[5-(2-chlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(NCc2nc(-c3ccccc3Cl)nn2-c2ccccc2)cc1
InChIInChI=1S/C22H18ClN5O2/c23-19-9-5-4-8-18(19)21-25-20(28(26-21)17-6-2-1-3-7-17)14-24-16-12-10-15(11-13-16)22(29)27-30/h1-13,24,30H,14H2,(H,27,29)
InChIKeyNXKIURPJALKRRH-UHFFFAOYSA-N
MW419.87 g/mol
LogP4.32
Rot. Bonds6

About 4-[[5-(2-chlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide

4-[[5-(2-chlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide (PubChem CID 164616536) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is 4-[[5-(2-chlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[5-(2-chlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide
PubChem CID164616536
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Name4-[[5-(2-chlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(NCc2nc(-c3ccccc3Cl)nn2-c2ccccc2)cc1
InChIInChI=1S/C22H18ClN5O2/c23-19-9-5-4-8-18(19)21-25-20(28(26-21)17-6-2-1-3-7-17)14-24-16-12-10-15(11-13-16)22(29)27-30/h1-13,24,30H,14H2,(H,27,29)
InChIKeyNXKIURPJALKRRH-UHFFFAOYSA-N
XLogP4.32
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 4-[[5-(2-chlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide?
The IUPAC name of 4-[[5-(2-chlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide (CID 164616536) is 4-[[5-(2-chlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[5-(2-chlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide?
The canonical SMILES for 4-[[5-(2-chlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide is O=C(NO)c1ccc(NCc2nc(-c3ccccc3Cl)nn2-c2ccccc2)cc1.
What is the InChIKey of 4-[[5-(2-chlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide?
The InChIKey is NXKIURPJALKRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c23-19-9-5-4-8-18(19)21-25-20(28(26-21)17-6-2-1-3-7-17)14-24-16-12-10-15(11-13-16)22(29)27-30/h1-13,24,30H,14H2,(H,27,29).
What are the key properties of 4-[[5-(2-chlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide?
4-[[5-(2-chlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide has a molecular weight of 419.87 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide is sourced from PubChem (CID 164616536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).