N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2-fluorophenyl)methyl]triazole-4-carboxamide

C18H25FN6O — CID 649632

IUPACN-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2-fluorophenyl)methyl]triazole-4-carboxamide
SMILESCCN1CCN(CCNC(=O)c2cn(Cc3ccccc3F)nn2)CC1
InChIInChI=1S/C18H25FN6O/c1-2-23-9-11-24(12-10-23)8-7-20-18(26)17-14-25(22-21-17)13-15-5-3-4-6-16(15)19/h3-6,14H,2,7-13H2,1H3,(H,20,26)
InChIKeyFEWUWWBUFNUPFS-UHFFFAOYSA-N
MW360.44 g/mol
LogP0.83
Rot. Bonds7

About N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2-fluorophenyl)methyl]triazole-4-carboxamide

N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2-fluorophenyl)methyl]triazole-4-carboxamide (PubChem CID 649632) has the molecular formula C18H25FN6O and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2-fluorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2-fluorophenyl)methyl]triazole-4-carboxamide
PubChem CID649632
Molecular FormulaC18H25FN6O
Molecular Weight360.44 g/mol
Exact Mass360.21
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2-fluorophenyl)methyl]triazole-4-carboxamide
SMILESCCN1CCN(CCNC(=O)c2cn(Cc3ccccc3F)nn2)CC1
InChIInChI=1S/C18H25FN6O/c1-2-23-9-11-24(12-10-23)8-7-20-18(26)17-14-25(22-21-17)13-15-5-3-4-6-16(15)19/h3-6,14H,2,7-13H2,1H3,(H,20,26)
InChIKeyFEWUWWBUFNUPFS-UHFFFAOYSA-N
XLogP0.83
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Rufinamide
CID 129228
[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
CID 155517370
(2S)-2-acetamido-N-[(1-benzylpiperidin-4-yl)methyl]-3-(4-phenyltriazol-1-yl)propanamide
CID 155531034
5-methyl-N-(4-phenylbutan-2-yl)pyrazine-2-carboxamide
CID 4078603
1-[1-(4-Methylphenyl)ethyl]-N-(pyridin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
CID 6483911
N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]pyrazine-2-carboxamide
CID 3245050
N-(1-cyclohexylpiperidin-4-yl)-1-(2,4-difluorophenyl)triazole-4-carboxamide
CID 134218714
Pyrazine-2-carboxylic acid 4-fluoro-benzylamide
CID 862108
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-2-ylmethyl)-amide
CID 644529
1-(1-p-Tolyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-4-ylmethyl)-amide
CID 645167
1-[1-(2-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-4-ylmethyl)-amide
CID 647546
1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 648177

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2-fluorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2-fluorophenyl)methyl]triazole-4-carboxamide (CID 649632) is N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2-fluorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2-fluorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2-fluorophenyl)methyl]triazole-4-carboxamide is CCN1CCN(CCNC(=O)c2cn(Cc3ccccc3F)nn2)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2-fluorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is FEWUWWBUFNUPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6O/c1-2-23-9-11-24(12-10-23)8-7-20-18(26)17-14-25(22-21-17)13-15-5-3-4-6-16(15)19/h3-6,14H,2,7-13H2,1H3,(H,20,26).
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2-fluorophenyl)methyl]triazole-4-carboxamide?
N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2-fluorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 360.44 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[(2-fluorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 649632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).