2-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)benzotriazole

C17H12ClN3O2 — CID 168526446

IUPAC2-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)benzotriazole
SMILESCOc1ccc(-n2nc3ccc(-c4ccco4)cc3n2)cc1Cl
InChIInChI=1S/C17H12ClN3O2/c1-22-17-7-5-12(10-13(17)18)21-19-14-6-4-11(9-15(14)20-21)16-3-2-8-23-16/h2-10H,1H3
InChIKeyZDRBCQJJWXMWND-UHFFFAOYSA-N
MW325.76 g/mol
LogP4.34
Rot. Bonds3

About 2-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)benzotriazole

2-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)benzotriazole (PubChem CID 168526446) has the molecular formula C17H12ClN3O2 and a molecular weight of 325.76 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)benzotriazole.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)benzotriazole
PubChem CID168526446
Molecular FormulaC17H12ClN3O2
Molecular Weight325.76 g/mol
Exact Mass325.06
IUPAC Name2-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)benzotriazole
SMILESCOc1ccc(-n2nc3ccc(-c4ccco4)cc3n2)cc1Cl
InChIInChI=1S/C17H12ClN3O2/c1-22-17-7-5-12(10-13(17)18)21-19-14-6-4-11(9-15(14)20-21)16-3-2-8-23-16/h2-10H,1H3
InChIKeyZDRBCQJJWXMWND-UHFFFAOYSA-N
XLogP4.34
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)benzotriazole?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)benzotriazole (CID 168526446) is 2-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)benzotriazole.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)benzotriazole?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)benzotriazole is COc1ccc(-n2nc3ccc(-c4ccco4)cc3n2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)benzotriazole?
The InChIKey is ZDRBCQJJWXMWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2/c1-22-17-7-5-12(10-13(17)18)21-19-14-6-4-11(9-15(14)20-21)16-3-2-8-23-16/h2-10H,1H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)benzotriazole?
2-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)benzotriazole has a molecular weight of 325.76 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-5-(furan-2-yl)benzotriazole is sourced from PubChem (CID 168526446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).