N-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide

C13H8F2N4O — CID 110468853

IUPACN-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H8F2N4O/c14-9-3-2-8(6-10(9)15)16-13(20)7-1-4-11-12(5-7)18-19-17-11/h1-6H,(H,16,20)(H,17,18,19)
InChIKeyPCBHSQSDWIHNKE-UHFFFAOYSA-N
MW274.23 g/mol
LogP2.49
Rot. Bonds2

About N-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide

N-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide (PubChem CID 110468853) has the molecular formula C13H8F2N4O and a molecular weight of 274.23 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide
PubChem CID110468853
Molecular FormulaC13H8F2N4O
Molecular Weight274.23 g/mol
Exact Mass274.07
IUPAC NameN-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H8F2N4O/c14-9-3-2-8(6-10(9)15)16-13(20)7-1-4-11-12(5-7)18-19-17-11/h1-6H,(H,16,20)(H,17,18,19)
InChIKeyPCBHSQSDWIHNKE-UHFFFAOYSA-N
XLogP2.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(trifluoromethyl)phenyl]-2H-benzotriazole-5-carboxamide
CID 29406369
N-(2,3-dihydro-1H-inden-5-yl)-2H-benzotriazole-5-carboxamide
CID 36542028
N-(3,5-dimethylphenyl)-2H-benzotriazole-5-carboxamide
CID 17477354
N-(4-propan-2-ylphenyl)-2H-benzotriazole-5-carboxamide
CID 27162728
N-quinolin-6-yl-2H-benzotriazole-5-carboxamide
CID 60555981
N-[4-(diethylamino)phenyl]-2H-benzotriazole-5-carboxamide
CID 17460824
N-(1H-indazol-5-yl)-2H-benzotriazole-5-carboxamide
CID 110468858
N-(1H-indazol-6-yl)-2H-benzotriazole-5-carboxamide
CID 36561248
N-[3-(ethylcarbamoyl)phenyl]-2H-benzotriazole-5-carboxamide
CID 167951994
N-[4-(2,2,2-trifluoroethoxy)phenyl]-2H-benzotriazole-5-carboxamide
CID 17468094
3-[4-(2H-benzotriazole-5-carbonylamino)phenyl]prop-2-enoic acid
CID 66965268
N-(2H-benzotriazol-5-yl)-1H-indole-6-carboxamide
CID 71918413

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide (CID 110468853) is N-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide is O=C(Nc1ccc(F)c(F)c1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide?
The InChIKey is PCBHSQSDWIHNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N4O/c14-9-3-2-8(6-10(9)15)16-13(20)7-1-4-11-12(5-7)18-19-17-11/h1-6H,(H,16,20)(H,17,18,19).
What are the key properties of N-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide?
N-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide has a molecular weight of 274.23 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 110468853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).