4,6-difluoro-N-[(2-methylphenyl)methyl]benzotriazole-1-carboxamide

C15H12F2N4O — CID 58271090

IUPAC4,6-difluoro-N-[(2-methylphenyl)methyl]benzotriazole-1-carboxamide
SMILESCc1ccccc1CNC(=O)n1nnc2c(F)cc(F)cc21
InChIInChI=1S/C15H12F2N4O/c1-9-4-2-3-5-10(9)8-18-15(22)21-13-7-11(16)6-12(17)14(13)19-20-21/h2-7H,8H2,1H3,(H,18,22)
InChIKeyMYRQEROAPWMPKW-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.78
Rot. Bonds2

About 4,6-difluoro-N-[(2-methylphenyl)methyl]benzotriazole-1-carboxamide

4,6-difluoro-N-[(2-methylphenyl)methyl]benzotriazole-1-carboxamide (PubChem CID 58271090) has the molecular formula C15H12F2N4O and a molecular weight of 302.28 g/mol. Its IUPAC name is 4,6-difluoro-N-[(2-methylphenyl)methyl]benzotriazole-1-carboxamide.

Molecular Properties

Compound Name4,6-difluoro-N-[(2-methylphenyl)methyl]benzotriazole-1-carboxamide
PubChem CID58271090
Molecular FormulaC15H12F2N4O
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name4,6-difluoro-N-[(2-methylphenyl)methyl]benzotriazole-1-carboxamide
SMILESCc1ccccc1CNC(=O)n1nnc2c(F)cc(F)cc21
InChIInChI=1S/C15H12F2N4O/c1-9-4-2-3-5-10(9)8-18-15(22)21-13-7-11(16)6-12(17)14(13)19-20-21/h2-7H,8H2,1H3,(H,18,22)
InChIKeyMYRQEROAPWMPKW-UHFFFAOYSA-N
XLogP2.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-N-[(2-methylphenyl)methyl]benzotriazole-1-carboxamide?
The IUPAC name of 4,6-difluoro-N-[(2-methylphenyl)methyl]benzotriazole-1-carboxamide (CID 58271090) is 4,6-difluoro-N-[(2-methylphenyl)methyl]benzotriazole-1-carboxamide.
What is the SMILES notation for 4,6-difluoro-N-[(2-methylphenyl)methyl]benzotriazole-1-carboxamide?
The canonical SMILES for 4,6-difluoro-N-[(2-methylphenyl)methyl]benzotriazole-1-carboxamide is Cc1ccccc1CNC(=O)n1nnc2c(F)cc(F)cc21.
What is the InChIKey of 4,6-difluoro-N-[(2-methylphenyl)methyl]benzotriazole-1-carboxamide?
The InChIKey is MYRQEROAPWMPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O/c1-9-4-2-3-5-10(9)8-18-15(22)21-13-7-11(16)6-12(17)14(13)19-20-21/h2-7H,8H2,1H3,(H,18,22).
What are the key properties of 4,6-difluoro-N-[(2-methylphenyl)methyl]benzotriazole-1-carboxamide?
4,6-difluoro-N-[(2-methylphenyl)methyl]benzotriazole-1-carboxamide has a molecular weight of 302.28 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-N-[(2-methylphenyl)methyl]benzotriazole-1-carboxamide is sourced from PubChem (CID 58271090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).