N-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide

C16H15FN4O — CID 53051601

IUPACN-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
SMILESCC(C)n1nnc2cc(C(=O)Nc3ccc(F)cc3)ccc21
InChIInChI=1S/C16H15FN4O/c1-10(2)21-15-8-3-11(9-14(15)19-20-21)16(22)18-13-6-4-12(17)5-7-13/h3-10H,1-2H3,(H,18,22)
InChIKeyWVDRLWIMWNNTFI-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.40
Rot. Bonds3

About N-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide

N-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide (PubChem CID 53051601) has the molecular formula C16H15FN4O and a molecular weight of 298.32 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
PubChem CID53051601
Molecular FormulaC16H15FN4O
Molecular Weight298.32 g/mol
Exact Mass298.12
IUPAC NameN-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
SMILESCC(C)n1nnc2cc(C(=O)Nc3ccc(F)cc3)ccc21
InChIInChI=1S/C16H15FN4O/c1-10(2)21-15-8-3-11(9-14(15)19-20-21)16(22)18-13-6-4-12(17)5-7-13/h3-10H,1-2H3,(H,18,22)
InChIKeyWVDRLWIMWNNTFI-UHFFFAOYSA-N
XLogP3.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051598
N-(2-chloro-4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051638
N-(2-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051599
N-(4-chloro-2-methylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051587
N-(4-acetamidophenyl)-1-methylbenzotriazole-5-carboxamide
CID 53051571
N-[4-(difluoromethylsulfanyl)phenyl]-1-ethylbenzotriazole-5-carboxamide
CID 26499294
N-(4-fluorophenyl)-3-methylbenzimidazole-5-carboxamide
CID 110469160
N-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide
CID 53051524
1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide
CID 26894071
N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide
CID 75437762
1-ethyl-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]benzotriazole-5-carboxamide
CID 60516536
N-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-methyl-1-propan-2-ylbenzotriazole-5-carboxamide
CID 46296466

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide (CID 53051601) is N-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide is CC(C)n1nnc2cc(C(=O)Nc3ccc(F)cc3)ccc21.
What is the InChIKey of N-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide?
The InChIKey is WVDRLWIMWNNTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O/c1-10(2)21-15-8-3-11(9-14(15)19-20-21)16(22)18-13-6-4-12(17)5-7-13/h3-10H,1-2H3,(H,18,22).
What are the key properties of N-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide?
N-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide has a molecular weight of 298.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide is sourced from PubChem (CID 53051601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).