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

C16H14ClFN4O — CID 53051638

IUPACN-(2-chloro-4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
SMILESCC(C)n1nnc2cc(C(=O)Nc3ccc(F)cc3Cl)ccc21
InChIInChI=1S/C16H14ClFN4O/c1-9(2)22-15-6-3-10(7-14(15)20-21-22)16(23)19-13-5-4-11(18)8-12(13)17/h3-9H,1-2H3,(H,19,23)
InChIKeyLHDOEPKDXYJFBH-UHFFFAOYSA-N
MW332.77 g/mol
LogP4.06
Rot. Bonds3

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

N-(2-chloro-4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide (PubChem CID 53051638) has the molecular formula C16H14ClFN4O and a molecular weight of 332.77 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
PubChem CID53051638
Molecular FormulaC16H14ClFN4O
Molecular Weight332.77 g/mol
Exact Mass332.08
IUPAC NameN-(2-chloro-4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
SMILESCC(C)n1nnc2cc(C(=O)Nc3ccc(F)cc3Cl)ccc21
InChIInChI=1S/C16H14ClFN4O/c1-9(2)22-15-6-3-10(7-14(15)20-21-22)16(23)19-13-5-4-11(18)8-12(13)17/h3-9H,1-2H3,(H,19,23)
InChIKeyLHDOEPKDXYJFBH-UHFFFAOYSA-N
XLogP4.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051601
N-(4-chloro-2-methylphenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051587
N-(2-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051599
N-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide
CID 53051524
N-(2-chloro-4-fluorophenyl)-3,4-difluorobenzamide
CID 30431388
4-bromo-N-(2-chloro-4-fluorophenyl)-3-methylbenzamide
CID 112705655
N-(2-chloro-4-fluorophenyl)-3-hydroxy-4-iodobenzamide
CID 104627344
N-(4-fluoro-2-propoxyphenyl)-1-methylbenzotriazole-5-carboxamide
CID 71919062
5-chloro-N-(2-chloro-4-fluorophenyl)-6-(methylamino)pyridine-3-carboxamide
CID 62166998
N-(2-chloro-4-fluorophenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 41485104
N-(2-chloro-4-fluorophenyl)-3-iodobenzamide
CID 26364200
6-amino-N-(2-chloro-4-fluorophenyl)pyridine-3-carboxamide
CID 62155431

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide (CID 53051638) is N-(2-chloro-4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide is CC(C)n1nnc2cc(C(=O)Nc3ccc(F)cc3Cl)ccc21.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide?
The InChIKey is LHDOEPKDXYJFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O/c1-9(2)22-15-6-3-10(7-14(15)20-21-22)16(23)19-13-5-4-11(18)8-12(13)17/h3-9H,1-2H3,(H,19,23).
What are the key properties of N-(2-chloro-4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide?
N-(2-chloro-4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide has a molecular weight of 332.77 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide is sourced from PubChem (CID 53051638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).