5-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]furan-2-carbaldehyde

C18H12ClN3O2 — CID 169334457

IUPAC5-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]furan-2-carbaldehyde
SMILESCc1cc2nn(-c3ccc(Cl)cc3)nc2cc1-c1ccc(C=O)o1
InChIInChI=1S/C18H12ClN3O2/c1-11-8-16-17(9-15(11)18-7-6-14(10-23)24-18)21-22(20-16)13-4-2-12(19)3-5-13/h2-10H,1H3
InChIKeyUPJKSJXHGCUBPQ-UHFFFAOYSA-N
MW337.77 g/mol
LogP4.45
Rot. Bonds3

About 5-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]furan-2-carbaldehyde

5-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]furan-2-carbaldehyde (PubChem CID 169334457) has the molecular formula C18H12ClN3O2 and a molecular weight of 337.77 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]furan-2-carbaldehyde
PubChem CID169334457
Molecular FormulaC18H12ClN3O2
Molecular Weight337.77 g/mol
Exact Mass337.06
IUPAC Name5-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]furan-2-carbaldehyde
SMILESCc1cc2nn(-c3ccc(Cl)cc3)nc2cc1-c1ccc(C=O)o1
InChIInChI=1S/C18H12ClN3O2/c1-11-8-16-17(9-15(11)18-7-6-14(10-23)24-18)21-22(20-16)13-4-2-12(19)3-5-13/h2-10H,1H3
InChIKeyUPJKSJXHGCUBPQ-UHFFFAOYSA-N
XLogP4.45
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]furan-2-carbaldehyde?
The IUPAC name of 5-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]furan-2-carbaldehyde (CID 169334457) is 5-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]furan-2-carbaldehyde?
The canonical SMILES for 5-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]furan-2-carbaldehyde is Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1-c1ccc(C=O)o1.
What is the InChIKey of 5-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]furan-2-carbaldehyde?
The InChIKey is UPJKSJXHGCUBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O2/c1-11-8-16-17(9-15(11)18-7-6-14(10-23)24-18)21-22(20-16)13-4-2-12(19)3-5-13/h2-10H,1H3.
What are the key properties of 5-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]furan-2-carbaldehyde?
5-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]furan-2-carbaldehyde has a molecular weight of 337.77 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]furan-2-carbaldehyde is sourced from PubChem (CID 169334457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).