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

C17H12ClN3O — CID 168525876

IUPAC2-(3-chloro-4-methylphenyl)-5-(furan-2-yl)benzotriazole
SMILESCc1ccc(-n2nc3ccc(-c4ccco4)cc3n2)cc1Cl
InChIInChI=1S/C17H12ClN3O/c1-11-4-6-13(10-14(11)18)21-19-15-7-5-12(9-16(15)20-21)17-3-2-8-22-17/h2-10H,1H3
InChIKeyNHIGBTCTOKJWHO-UHFFFAOYSA-N
MW309.76 g/mol
LogP4.64
Rot. Bonds2

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

2-(3-chloro-4-methylphenyl)-5-(furan-2-yl)benzotriazole (PubChem CID 168525876) has the molecular formula C17H12ClN3O and a molecular weight of 309.76 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-5-(furan-2-yl)benzotriazole.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-5-(furan-2-yl)benzotriazole
PubChem CID168525876
Molecular FormulaC17H12ClN3O
Molecular Weight309.76 g/mol
Exact Mass309.07
IUPAC Name2-(3-chloro-4-methylphenyl)-5-(furan-2-yl)benzotriazole
SMILESCc1ccc(-n2nc3ccc(-c4ccco4)cc3n2)cc1Cl
InChIInChI=1S/C17H12ClN3O/c1-11-4-6-13(10-14(11)18)21-19-15-7-5-12(9-16(15)20-21)17-3-2-8-22-17/h2-10H,1H3
InChIKeyNHIGBTCTOKJWHO-UHFFFAOYSA-N
XLogP4.64
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzotriazolylmethylfuran
CID 129781672
2-(4-Fluorophenyl)-5-(furan-2-yl)-6-methylbenzotriazole
CID 168525214
2-(4-Fluorophenyl)-5-(furan-2-yl)benzotriazole
CID 168526484
5-[2-(4-Fluorophenyl)-6-methylbenzotriazol-5-yl]furan-2-carbaldehyde
CID 169332553
5-[2-(4-Fluorophenyl)benzotriazol-5-yl]furan-2-carbaldehyde
CID 169333830
1-Chloro-2,4-dimethylbenzene;formaldehyde;phenyl 2-methylbenzotriazole-5-carboxylate
CID 53658336
1-chloro-4-ethyl-2-propylbenzene;phenyl 2H-benzotriazole-5-carboxylate
CID 53788186
Methyl 2-(4-octoxyphenyl)benzotriazole-5-carboxylate
CID 140254588
5-(furan-2-yl)-2H-benzotriazole
CID 141456337
2-[Furan-2-yl(phenyl)methyl]benzotriazole
CID 3831152
(3-chlorophenyl) 2H-benzotriazole-5-carboxylate
CID 9814116
(4-chlorophenyl) 2H-benzotriazole-5-carboxylate
CID 9965350

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-5-(furan-2-yl)benzotriazole?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-5-(furan-2-yl)benzotriazole (CID 168525876) is 2-(3-chloro-4-methylphenyl)-5-(furan-2-yl)benzotriazole.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-5-(furan-2-yl)benzotriazole?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-5-(furan-2-yl)benzotriazole is Cc1ccc(-n2nc3ccc(-c4ccco4)cc3n2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-5-(furan-2-yl)benzotriazole?
The InChIKey is NHIGBTCTOKJWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O/c1-11-4-6-13(10-14(11)18)21-19-15-7-5-12(9-16(15)20-21)17-3-2-8-22-17/h2-10H,1H3.
What are the key properties of 2-(3-chloro-4-methylphenyl)-5-(furan-2-yl)benzotriazole?
2-(3-chloro-4-methylphenyl)-5-(furan-2-yl)benzotriazole has a molecular weight of 309.76 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-5-(furan-2-yl)benzotriazole is sourced from PubChem (CID 168525876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).