2-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-5-methyltriazole-4-carboxamide

C17H21FN4O — CID 138996708

IUPAC2-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-5-methyltriazole-4-carboxamide
SMILESCCn1nc(C)c(C(=O)NC2(Cc3cccc(F)c3)CCC2)n1
InChIInChI=1S/C17H21FN4O/c1-3-22-20-12(2)15(21-22)16(23)19-17(8-5-9-17)11-13-6-4-7-14(18)10-13/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,19,23)
InChIKeyQUPPCPODODEGCV-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.64
Rot. Bonds5

About 2-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-5-methyltriazole-4-carboxamide

2-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-5-methyltriazole-4-carboxamide (PubChem CID 138996708) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-5-methyltriazole-4-carboxamide
PubChem CID138996708
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name2-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-5-methyltriazole-4-carboxamide
SMILESCCn1nc(C)c(C(=O)NC2(Cc3cccc(F)c3)CCC2)n1
InChIInChI=1S/C17H21FN4O/c1-3-22-20-12(2)15(21-22)16(23)19-17(8-5-9-17)11-13-6-4-7-14(18)10-13/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,19,23)
InChIKeyQUPPCPODODEGCV-UHFFFAOYSA-N
XLogP2.64
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-1,3-oxazole-4-carboxamide
CID 139008423
1-(4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]cyclobutyl]-1-methylurea
CID 166317834
2-chloro-N-[1-[(3-fluorophenyl)methyl]cyclopropyl]acetamide
CID 166418624
4-[[[1-[(3-fluorophenyl)methyl]cyclobutyl]amino]methyl]benzoic acid
CID 122033086
1-[(3-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 65194237
N-[1-[(3-fluorophenyl)methyl]cyclopropyl]-4-[(3S)-3-hydroxypiperidin-1-yl]pyridine-2-carboxamide
CID 162682695
N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxamide
CID 126786115
N-[[1-[(3-fluorophenyl)methyl]cyclobutyl]methyl]ethanamine
CID 65194315
N-[1-(aminomethyl)cyclopentyl]-3-fluorobenzamide
CID 16740505
1-(1-ethoxycyclopentyl)-2-(3-fluorophenyl)ethanone
CID 116747889
4-amino-1-ethyl-N-[2-(3-fluorophenyl)ethyl]pyrazole-3-carboxamide
CID 65357986
2-ethyl-N-[1-(hydroxymethyl)cyclobutyl]-5-methylpyrazole-3-carboxamide
CID 113344850

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 2-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-5-methyltriazole-4-carboxamide (CID 138996708) is 2-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 2-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 2-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-5-methyltriazole-4-carboxamide is CCn1nc(C)c(C(=O)NC2(Cc3cccc(F)c3)CCC2)n1.
What is the InChIKey of 2-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-5-methyltriazole-4-carboxamide?
The InChIKey is QUPPCPODODEGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-3-22-20-12(2)15(21-22)16(23)19-17(8-5-9-17)11-13-6-4-7-14(18)10-13/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,19,23).
What are the key properties of 2-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-5-methyltriazole-4-carboxamide?
2-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-5-methyltriazole-4-carboxamide has a molecular weight of 316.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[1-[(3-fluorophenyl)methyl]cyclobutyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 138996708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).