4-[5-(4-chloroanilino)-1-methyl-1,2,4-triazol-3-yl]benzaldehyde;2-methyl-2-azaspiro[3.3]heptane

C23H26ClN5O — CID 177157177

IUPAC4-[5-(4-chloroanilino)-1-methyl-1,2,4-triazol-3-yl]benzaldehyde;2-methyl-2-azaspiro[3.3]heptane
SMILESCN1CC2(CCC2)C1.Cn1nc(-c2ccc(C=O)cc2)nc1Nc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN4O.C7H13N/c1-21-16(18-14-8-6-13(17)7-9-14)19-15(20-21)12-4-2-11(10-22)3-5-12;1-8-5-7(6-8)3-2-4-7/h2-10H,1H3,(H,18,19,20);2-6H2,1H3
InChIKeySVUXLGJFMMGVBS-UHFFFAOYSA-N
MW423.95 g/mol
LogP4.79
Rot. Bonds4

About 4-[5-(4-chloroanilino)-1-methyl-1,2,4-triazol-3-yl]benzaldehyde;2-methyl-2-azaspiro[3.3]heptane

4-[5-(4-chloroanilino)-1-methyl-1,2,4-triazol-3-yl]benzaldehyde;2-methyl-2-azaspiro[3.3]heptane (PubChem CID 177157177) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is 4-[5-(4-chloroanilino)-1-methyl-1,2,4-triazol-3-yl]benzaldehyde;2-methyl-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name4-[5-(4-chloroanilino)-1-methyl-1,2,4-triazol-3-yl]benzaldehyde;2-methyl-2-azaspiro[3.3]heptane
PubChem CID177157177
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name4-[5-(4-chloroanilino)-1-methyl-1,2,4-triazol-3-yl]benzaldehyde;2-methyl-2-azaspiro[3.3]heptane
SMILESCN1CC2(CCC2)C1.Cn1nc(-c2ccc(C=O)cc2)nc1Nc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN4O.C7H13N/c1-21-16(18-14-8-6-13(17)7-9-14)19-15(20-21)12-4-2-11(10-22)3-5-12;1-8-5-7(6-8)3-2-4-7/h2-10H,1H3,(H,18,19,20);2-6H2,1H3
InChIKeySVUXLGJFMMGVBS-UHFFFAOYSA-N
XLogP4.79
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloroanilino)-1-methyl-1,2,4-triazol-3-yl]benzaldehyde;2-methyl-2-azaspiro[3.3]heptane?
The IUPAC name of 4-[5-(4-chloroanilino)-1-methyl-1,2,4-triazol-3-yl]benzaldehyde;2-methyl-2-azaspiro[3.3]heptane (CID 177157177) is 4-[5-(4-chloroanilino)-1-methyl-1,2,4-triazol-3-yl]benzaldehyde;2-methyl-2-azaspiro[3.3]heptane.
What is the SMILES notation for 4-[5-(4-chloroanilino)-1-methyl-1,2,4-triazol-3-yl]benzaldehyde;2-methyl-2-azaspiro[3.3]heptane?
The canonical SMILES for 4-[5-(4-chloroanilino)-1-methyl-1,2,4-triazol-3-yl]benzaldehyde;2-methyl-2-azaspiro[3.3]heptane is CN1CC2(CCC2)C1.Cn1nc(-c2ccc(C=O)cc2)nc1Nc1ccc(Cl)cc1.
What is the InChIKey of 4-[5-(4-chloroanilino)-1-methyl-1,2,4-triazol-3-yl]benzaldehyde;2-methyl-2-azaspiro[3.3]heptane?
The InChIKey is SVUXLGJFMMGVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O.C7H13N/c1-21-16(18-14-8-6-13(17)7-9-14)19-15(20-21)12-4-2-11(10-22)3-5-12;1-8-5-7(6-8)3-2-4-7/h2-10H,1H3,(H,18,19,20);2-6H2,1H3.
What are the key properties of 4-[5-(4-chloroanilino)-1-methyl-1,2,4-triazol-3-yl]benzaldehyde;2-methyl-2-azaspiro[3.3]heptane?
4-[5-(4-chloroanilino)-1-methyl-1,2,4-triazol-3-yl]benzaldehyde;2-methyl-2-azaspiro[3.3]heptane has a molecular weight of 423.95 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chloroanilino)-1-methyl-1,2,4-triazol-3-yl]benzaldehyde;2-methyl-2-azaspiro[3.3]heptane is sourced from PubChem (CID 177157177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).