N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide

C22H15ClN4O2 — CID 1015764

IUPACN-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4cc5ccccc5o4)cc3n2)cc1Cl
InChIInChI=1S/C22H15ClN4O2/c1-13-6-8-16(12-17(13)23)27-25-18-9-7-15(11-19(18)26-27)24-22(28)21-10-14-4-2-3-5-20(14)29-21/h2-12H,1H3,(H,24,28)
InChIKeyBKYWTITVOOQXFJ-UHFFFAOYSA-N
MW402.84 g/mol
LogP5.38
Rot. Bonds3

About N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide

N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide (PubChem CID 1015764) has the molecular formula C22H15ClN4O2 and a molecular weight of 402.84 g/mol. Its IUPAC name is N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide
PubChem CID1015764
Molecular FormulaC22H15ClN4O2
Molecular Weight402.84 g/mol
Exact Mass402.09
IUPAC NameN-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide
SMILESCc1ccc(-n2nc3ccc(NC(=O)c4cc5ccccc5o4)cc3n2)cc1Cl
InChIInChI=1S/C22H15ClN4O2/c1-13-6-8-16(12-17(13)23)27-25-18-9-7-15(11-19(18)26-27)24-22(28)21-10-14-4-2-3-5-20(14)29-21/h2-12H,1H3,(H,24,28)
InChIKeyBKYWTITVOOQXFJ-UHFFFAOYSA-N
XLogP5.38
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.84
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-Chlorophenyl)-N-(2-phenyl-2H-1,2,3-benzotriazol-5-YL)furan-2-carboxamide
CID 15991141
2-[1-[[4-(1-Benzofuran-2-carbonylamino)-2-chlorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 59054506
N-[6-chloro-2-(4-methylphenyl)-2H-benzotriazol-5-yl]furan-2-carboxamide
CID 661545
5-(2,5-Dichlorophenyl)-N-[2-(4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-YL]furan-2-carboxamide
CID 1114201
5-(3-chlorophenyl)-N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]furan-2-carboxamide
CID 1216011
N-[2-(4-ethylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide
CID 1334100
5-(2,5-dichlorophenyl)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)furan-2-carboxamide
CID 1334850
N-(2,1,3-benzothiadiazol-4-yl)-5-(3-chlorophenyl)furan-2-carboxamide
CID 2273874
N-[2-(4-butylphenyl)-2H-1,2,3-benzotriazol-5-yl]-1-benzofuran-2-carboxamide
CID 4584930
N-[6-Methyl-2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-YL]-5-phenylfuran-2-carboxamide
CID 15991067
N-[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-furamide
CID 738661
N-(2-phenylbenzotriazol-5-yl)-1-benzofuran-2-carboxamide
CID 2164520

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide (CID 1015764) is N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide is Cc1ccc(-n2nc3ccc(NC(=O)c4cc5ccccc5o4)cc3n2)cc1Cl.
What is the InChIKey of N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide?
The InChIKey is BKYWTITVOOQXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O2/c1-13-6-8-16(12-17(13)23)27-25-18-9-7-15(11-19(18)26-27)24-22(28)21-10-14-4-2-3-5-20(14)29-21/h2-12H,1H3,(H,24,28).
What are the key properties of N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide?
N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide has a molecular weight of 402.84 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-methylphenyl)benzotriazol-5-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1015764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).