N-[(3,4-dimethylphenyl)methyl]-5,7-difluorobenzotriazole-1-carboxamide

C16H14F2N4O — CID 58271097

IUPACN-[(3,4-dimethylphenyl)methyl]-5,7-difluorobenzotriazole-1-carboxamide
SMILESCc1ccc(CNC(=O)n2nnc3cc(F)cc(F)c32)cc1C
InChIInChI=1S/C16H14F2N4O/c1-9-3-4-11(5-10(9)2)8-19-16(23)22-15-13(18)6-12(17)7-14(15)20-21-22/h3-7H,8H2,1-2H3,(H,19,23)
InChIKeyBHWDECSNWJWEEU-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.08
Rot. Bonds2

About N-[(3,4-dimethylphenyl)methyl]-5,7-difluorobenzotriazole-1-carboxamide

N-[(3,4-dimethylphenyl)methyl]-5,7-difluorobenzotriazole-1-carboxamide (PubChem CID 58271097) has the molecular formula C16H14F2N4O and a molecular weight of 316.31 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-5,7-difluorobenzotriazole-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-5,7-difluorobenzotriazole-1-carboxamide
PubChem CID58271097
Molecular FormulaC16H14F2N4O
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-5,7-difluorobenzotriazole-1-carboxamide
SMILESCc1ccc(CNC(=O)n2nnc3cc(F)cc(F)c32)cc1C
InChIInChI=1S/C16H14F2N4O/c1-9-3-4-11(5-10(9)2)8-19-16(23)22-15-13(18)6-12(17)7-14(15)20-21-22/h3-7H,8H2,1-2H3,(H,19,23)
InChIKeyBHWDECSNWJWEEU-UHFFFAOYSA-N
XLogP3.08
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-5,7-difluorobenzotriazole-1-carboxamide?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-5,7-difluorobenzotriazole-1-carboxamide (CID 58271097) is N-[(3,4-dimethylphenyl)methyl]-5,7-difluorobenzotriazole-1-carboxamide.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-5,7-difluorobenzotriazole-1-carboxamide?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-5,7-difluorobenzotriazole-1-carboxamide is Cc1ccc(CNC(=O)n2nnc3cc(F)cc(F)c32)cc1C.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-5,7-difluorobenzotriazole-1-carboxamide?
The InChIKey is BHWDECSNWJWEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O/c1-9-3-4-11(5-10(9)2)8-19-16(23)22-15-13(18)6-12(17)7-14(15)20-21-22/h3-7H,8H2,1-2H3,(H,19,23).
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-5,7-difluorobenzotriazole-1-carboxamide?
N-[(3,4-dimethylphenyl)methyl]-5,7-difluorobenzotriazole-1-carboxamide has a molecular weight of 316.31 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-5,7-difluorobenzotriazole-1-carboxamide is sourced from PubChem (CID 58271097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).