N-[2,6-dimethyl-4-(1,2,4-triazol-4-yl)phenyl]-4-fluorobenzamide

C17H15FN4O — CID 50881395

IUPACN-[2,6-dimethyl-4-(1,2,4-triazol-4-yl)phenyl]-4-fluorobenzamide
SMILESCc1cc(-n2cnnc2)cc(C)c1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15FN4O/c1-11-7-15(22-9-19-20-10-22)8-12(2)16(11)21-17(23)13-3-5-14(18)6-4-13/h3-10H,1-2H3,(H,21,23)
InChIKeyPVLCVQDOUWFVEJ-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.28
Rot. Bonds3

About N-[2,6-dimethyl-4-(1,2,4-triazol-4-yl)phenyl]-4-fluorobenzamide

N-[2,6-dimethyl-4-(1,2,4-triazol-4-yl)phenyl]-4-fluorobenzamide (PubChem CID 50881395) has the molecular formula C17H15FN4O and a molecular weight of 310.33 g/mol. Its IUPAC name is N-[2,6-dimethyl-4-(1,2,4-triazol-4-yl)phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2,6-dimethyl-4-(1,2,4-triazol-4-yl)phenyl]-4-fluorobenzamide
PubChem CID50881395
Molecular FormulaC17H15FN4O
Molecular Weight310.33 g/mol
Exact Mass310.12
IUPAC NameN-[2,6-dimethyl-4-(1,2,4-triazol-4-yl)phenyl]-4-fluorobenzamide
SMILESCc1cc(-n2cnnc2)cc(C)c1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15FN4O/c1-11-7-15(22-9-19-20-10-22)8-12(2)16(11)21-17(23)13-3-5-14(18)6-4-13/h3-10H,1-2H3,(H,21,23)
InChIKeyPVLCVQDOUWFVEJ-UHFFFAOYSA-N
XLogP3.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-ethyl-6-methyl-4-(1,2,4-triazol-4-yl)phenyl]-4-fluorobenzamide
CID 50881407
N-[2-ethyl-6-methyl-4-(1,2,4-triazol-4-yl)phenyl]-4-methoxybenzamide
CID 50880797
N-[2-ethyl-6-methyl-4-(1,2,4-triazol-4-yl)phenyl]-4-phenylbenzamide
CID 50880804
N-[2,6-dimethyl-4-(1,2,4-triazol-4-yl)phenyl]butanamide
CID 50880888
4-fluoro-N-[4-[1-[4-[(4-fluorobenzoyl)amino]-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenyl]benzamide
CID 102377297
3,5-difluoro-N-(2,4,6-trimethylphenyl)benzamide
CID 4815673
1-(4-fluorophenyl)-5-methyl-N-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 51246107
N-(2,6-dichloro-3-methylphenyl)-4-fluorobenzamide
CID 60628486
N-(3-hydroxyphenyl)-4-(1,2,4-triazol-4-yl)benzamide
CID 6459181
4-amino-N-(4-amino-2,6-dimethylphenyl)benzamide
CID 50880717
3-(4-fluorophenyl)-5-(1,2,4-triazol-4-yl)-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzamide
CID 126754046
1-ethyl-4-[(4-fluorobenzoyl)amino]-3-methylpyrazole-5-carboxamide
CID 75537911

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dimethyl-4-(1,2,4-triazol-4-yl)phenyl]-4-fluorobenzamide?
The IUPAC name of N-[2,6-dimethyl-4-(1,2,4-triazol-4-yl)phenyl]-4-fluorobenzamide (CID 50881395) is N-[2,6-dimethyl-4-(1,2,4-triazol-4-yl)phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2,6-dimethyl-4-(1,2,4-triazol-4-yl)phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[2,6-dimethyl-4-(1,2,4-triazol-4-yl)phenyl]-4-fluorobenzamide is Cc1cc(-n2cnnc2)cc(C)c1NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2,6-dimethyl-4-(1,2,4-triazol-4-yl)phenyl]-4-fluorobenzamide?
The InChIKey is PVLCVQDOUWFVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O/c1-11-7-15(22-9-19-20-10-22)8-12(2)16(11)21-17(23)13-3-5-14(18)6-4-13/h3-10H,1-2H3,(H,21,23).
What are the key properties of N-[2,6-dimethyl-4-(1,2,4-triazol-4-yl)phenyl]-4-fluorobenzamide?
N-[2,6-dimethyl-4-(1,2,4-triazol-4-yl)phenyl]-4-fluorobenzamide has a molecular weight of 310.33 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dimethyl-4-(1,2,4-triazol-4-yl)phenyl]-4-fluorobenzamide is sourced from PubChem (CID 50881395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).