N-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide

C14H10F2N4O — CID 53051524

IUPACN-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide
SMILESCn1nnc2cc(C(=O)Nc3cc(F)ccc3F)ccc21
InChIInChI=1S/C14H10F2N4O/c1-20-13-5-2-8(6-12(13)18-19-20)14(21)17-11-7-9(15)3-4-10(11)16/h2-7H,1H3,(H,17,21)
InChIKeyBHUWILAVFFHONG-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.50
Rot. Bonds2

About N-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide

N-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide (PubChem CID 53051524) has the molecular formula C14H10F2N4O and a molecular weight of 288.26 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide
PubChem CID53051524
Molecular FormulaC14H10F2N4O
Molecular Weight288.26 g/mol
Exact Mass288.08
IUPAC NameN-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide
SMILESCn1nnc2cc(C(=O)Nc3cc(F)ccc3F)ccc21
InChIInChI=1S/C14H10F2N4O/c1-20-13-5-2-8(6-12(13)18-19-20)14(21)17-11-7-9(15)3-4-10(11)16/h2-7H,1H3,(H,17,21)
InChIKeyBHUWILAVFFHONG-UHFFFAOYSA-N
XLogP2.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,5-difluoroanilino)-2-oxoethyl]-N,1-dimethylbenzotriazole-5-carboxamide
CID 46296368
N-(4-fluoro-2-propoxyphenyl)-1-methylbenzotriazole-5-carboxamide
CID 71919062
N-(4-acetamidophenyl)-1-methylbenzotriazole-5-carboxamide
CID 53051571
N-(2-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051599
N-(2-fluorophenyl)-1-propylbenzotriazole-5-carboxamide
CID 53051721
N-(2-chloro-4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051638
N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide
CID 75437762
4-chloro-N-(2,5-difluorophenyl)benzamide
CID 2969912
N-(2-ethyl-6-methoxy-3-pyridinyl)-1-methylbenzotriazole-5-carboxamide
CID 136567146
2-methyl-1-(1-methylbenzotriazol-5-yl)propan-1-one
CID 112713248
N-(3-aminopropyl)-1-methylbenzotriazole-5-carboxamide
CID 119404950
N-(4-fluorophenyl)-1-propan-2-ylbenzotriazole-5-carboxamide
CID 53051601

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide?
The IUPAC name of N-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide (CID 53051524) is N-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide?
The canonical SMILES for N-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide is Cn1nnc2cc(C(=O)Nc3cc(F)ccc3F)ccc21.
What is the InChIKey of N-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide?
The InChIKey is BHUWILAVFFHONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N4O/c1-20-13-5-2-8(6-12(13)18-19-20)14(21)17-11-7-9(15)3-4-10(11)16/h2-7H,1H3,(H,17,21).
What are the key properties of N-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide?
N-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide has a molecular weight of 288.26 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-1-methylbenzotriazole-5-carboxamide is sourced from PubChem (CID 53051524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).