N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide

C12H13FN4O — CID 59757295

IUPACN-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cn(CC[18F])nn1
InChIInChI=1S/C12H13FN4O/c13-6-7-17-9-11(15-16-17)12(18)14-8-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,14,18)/i13-1
InChIKeyZANHBBVTZWPMRT-HSGWXFLFSA-N
MW247.26 g/mol
LogP1.18
Rot. Bonds5

About N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide

N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide (PubChem CID 59757295) has the molecular formula C12H13FN4O and a molecular weight of 247.26 g/mol. Its IUPAC name is N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide
PubChem CID59757295
Molecular FormulaC12H13FN4O
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC NameN-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cn(CC[18F])nn1
InChIInChI=1S/C12H13FN4O/c13-6-7-17-9-11(15-16-17)12(18)14-8-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,14,18)/i13-1
InChIKeyZANHBBVTZWPMRT-HSGWXFLFSA-N
XLogP1.18
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 70763522
2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66288334
1-benzyl-N-[(3-carbamoylphenyl)methyl]triazole-4-carboxamide
CID 32637465
1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 144992720
N-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 13413916
1-[1-(2-fluoroethyl)triazol-4-yl]ethanone
CID 126982419
4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate
CID 118627238
N-(2-acetamidoethyl)-1-benzyltriazole-4-carboxamide
CID 35052567
1-(2-aminoethyl)-N-(1,2-oxazol-5-ylmethyl)triazole-4-carboxamide
CID 114186214
N-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171148773
N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171148768

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide (CID 59757295) is N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide is O=C(NCc1ccccc1)c1cn(CC[18F])nn1.
What is the InChIKey of N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide?
The InChIKey is ZANHBBVTZWPMRT-HSGWXFLFSA-N. The full InChI is InChI=1S/C12H13FN4O/c13-6-7-17-9-11(15-16-17)12(18)14-8-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,14,18)/i13-1.
What are the key properties of N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide?
N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide has a molecular weight of 247.26 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide is sourced from PubChem (CID 59757295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).