N-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide

C21H17FN4O — CID 53111252

IUPACN-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide
SMILESCc1ccccc1Cn1nnc2cc(C(=O)Nc3cccc(F)c3)ccc21
InChIInChI=1S/C21H17FN4O/c1-14-5-2-3-6-16(14)13-26-20-10-9-15(11-19(20)24-25-26)21(27)23-18-8-4-7-17(22)12-18/h2-12H,13H2,1H3,(H,23,27)
InChIKeySYTYNTXSVUQUMY-UHFFFAOYSA-N
MW360.39 g/mol
LogP4.18
Rot. Bonds4

About N-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide

N-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide (PubChem CID 53111252) has the molecular formula C21H17FN4O and a molecular weight of 360.39 g/mol. Its IUPAC name is N-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide
PubChem CID53111252
Molecular FormulaC21H17FN4O
Molecular Weight360.39 g/mol
Exact Mass360.14
IUPAC NameN-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide
SMILESCc1ccccc1Cn1nnc2cc(C(=O)Nc3cccc(F)c3)ccc21
InChIInChI=1S/C21H17FN4O/c1-14-5-2-3-6-16(14)13-26-20-10-9-15(11-19(20)24-25-26)21(27)23-18-8-4-7-17(22)12-18/h2-12H,13H2,1H3,(H,23,27)
InChIKeySYTYNTXSVUQUMY-UHFFFAOYSA-N
XLogP4.18
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide (CID 53111252) is N-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide is Cc1ccccc1Cn1nnc2cc(C(=O)Nc3cccc(F)c3)ccc21.
What is the InChIKey of N-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide?
The InChIKey is SYTYNTXSVUQUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O/c1-14-5-2-3-6-16(14)13-26-20-10-9-15(11-19(20)24-25-26)21(27)23-18-8-4-7-17(22)12-18/h2-12H,13H2,1H3,(H,23,27).
What are the key properties of N-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide?
N-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide has a molecular weight of 360.39 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-1-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 53111252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).