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

C19H27FN6O — CID 651445

IUPACN-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide
SMILESCCN1CCN(CCNC(=O)c2cn(C(C)c3ccccc3F)nn2)CC1
InChIInChI=1S/C19H27FN6O/c1-3-24-10-12-25(13-11-24)9-8-21-19(27)18-14-26(23-22-18)15(2)16-6-4-5-7-17(16)20/h4-7,14-15H,3,8-13H2,1-2H3,(H,21,27)
InChIKeyUPQDLFOPXBYXMV-UHFFFAOYSA-N
MW374.46 g/mol
LogP1.39
Rot. Bonds7

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

N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide (PubChem CID 651445) has the molecular formula C19H27FN6O and a molecular weight of 374.46 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide
PubChem CID651445
Molecular FormulaC19H27FN6O
Molecular Weight374.46 g/mol
Exact Mass374.22
IUPAC NameN-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide
SMILESCCN1CCN(CCNC(=O)c2cn(C(C)c3ccccc3F)nn2)CC1
InChIInChI=1S/C19H27FN6O/c1-3-24-10-12-25(13-11-24)9-8-21-19(27)18-14-26(23-22-18)15(2)16-6-4-5-7-17(16)20/h4-7,14-15H,3,8-13H2,1-2H3,(H,21,27)
InChIKeyUPQDLFOPXBYXMV-UHFFFAOYSA-N
XLogP1.39
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide (CID 651445) is N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide is CCN1CCN(CCNC(=O)c2cn(C(C)c3ccccc3F)nn2)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide?
The InChIKey is UPQDLFOPXBYXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN6O/c1-3-24-10-12-25(13-11-24)9-8-21-19(27)18-14-26(23-22-18)15(2)16-6-4-5-7-17(16)20/h4-7,14-15H,3,8-13H2,1-2H3,(H,21,27).
What are the key properties of N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide?
N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide has a molecular weight of 374.46 g/mol, XLogP of 1.39, 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-[1-(2-fluorophenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 651445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).