N-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide

C16H15FN4O — CID 53111432

IUPACN-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide
SMILESCCNC(=O)c1ccc2c(c1)nnn2Cc1ccc(F)cc1
InChIInChI=1S/C16H15FN4O/c1-2-18-16(22)12-5-8-15-14(9-12)19-20-21(15)10-11-3-6-13(17)7-4-11/h3-9H,2,10H2,1H3,(H,18,22)
InChIKeyAYGRGRHRDBWAAD-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.37
Rot. Bonds4

About N-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide

N-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide (PubChem CID 53111432) has the molecular formula C16H15FN4O and a molecular weight of 298.32 g/mol. Its IUPAC name is N-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide
PubChem CID53111432
Molecular FormulaC16H15FN4O
Molecular Weight298.32 g/mol
Exact Mass298.12
IUPAC NameN-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide
SMILESCCNC(=O)c1ccc2c(c1)nnn2Cc1ccc(F)cc1
InChIInChI=1S/C16H15FN4O/c1-2-18-16(22)12-5-8-15-14(9-12)19-20-21(15)10-11-3-6-13(17)7-4-11/h3-9H,2,10H2,1H3,(H,18,22)
InChIKeyAYGRGRHRDBWAAD-UHFFFAOYSA-N
XLogP2.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[[1-[(4-fluorophenyl)methyl]benzotriazole-5-carbonyl]amino]benzoate
CID 53111407
1-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111176
N-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111468
1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53085114
N-(4-acetamidophenyl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111510
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805737
N-cyclopentyl-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111456
N-(2,5-dimethylphenyl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111478
1-[(4-methoxyphenyl)methyl]-N-[(2-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53085070
N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
1-ethyl-N-prop-2-ynylbenzotriazole-5-carboxamide
CID 30600317
N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide
CID 104857209

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide?
The IUPAC name of N-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide (CID 53111432) is N-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide.
What is the SMILES notation for N-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide?
The canonical SMILES for N-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide is CCNC(=O)c1ccc2c(c1)nnn2Cc1ccc(F)cc1.
What is the InChIKey of N-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide?
The InChIKey is AYGRGRHRDBWAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O/c1-2-18-16(22)12-5-8-15-14(9-12)19-20-21(15)10-11-3-6-13(17)7-4-11/h3-9H,2,10H2,1H3,(H,18,22).
What are the key properties of N-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide?
N-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide has a molecular weight of 298.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[(4-fluorophenyl)methyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 53111432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).