N-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-(4-fluorophenyl)triazole-4-carboxamide

C16H19FN4O2 — CID 164637668

IUPACN-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESCC1(C)CC[C@H](CNC(=O)c2cnn(-c3ccc(F)cc3)n2)O1
InChIInChI=1S/C16H19FN4O2/c1-16(2)8-7-13(23-16)9-18-15(22)14-10-19-21(20-14)12-5-3-11(17)4-6-12/h3-6,10,13H,7-9H2,1-2H3,(H,18,22)/t13-/m1/s1
InChIKeyJSKXPUADIIUDLS-CYBMUJFWSA-N
MW318.35 g/mol
LogP2.09
Rot. Bonds4

About N-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-(4-fluorophenyl)triazole-4-carboxamide

N-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-(4-fluorophenyl)triazole-4-carboxamide (PubChem CID 164637668) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is N-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-(4-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-(4-fluorophenyl)triazole-4-carboxamide
PubChem CID164637668
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC NameN-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-(4-fluorophenyl)triazole-4-carboxamide
SMILESCC1(C)CC[C@H](CNC(=O)c2cnn(-c3ccc(F)cc3)n2)O1
InChIInChI=1S/C16H19FN4O2/c1-16(2)8-7-13(23-16)9-18-15(22)14-10-19-21(20-14)12-5-3-11(17)4-6-12/h3-6,10,13H,7-9H2,1-2H3,(H,18,22)/t13-/m1/s1
InChIKeyJSKXPUADIIUDLS-CYBMUJFWSA-N
XLogP2.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide;hydrochloride
CID 119512213
2-(4-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]triazole-4-carboxamide
CID 111485653
2-(4-fluorophenyl)-N-[[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl]triazole-4-carboxamide
CID 175783171
1-cyclopentyl-N-[(5,5-dimethyloxolan-2-yl)methyl]-5-methylpyrazole-4-carboxamide
CID 126793407
2-(4-fluorophenyl)-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide;hydrochloride
CID 119535740
2-(4-fluorophenyl)-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide
CID 119447017
2-(4-fluorophenyl)-N-methylsulfonyltriazole-4-carboxamide
CID 146154734
1-methyl-N-(5-oxa-2-azaspiro[3.4]octan-6-ylmethyl)pyrazole-3-carboxamide
CID 146135514
2-(4-fluorophenyl)-N-(2-methylpiperidin-3-yl)triazole-4-carboxamide;hydrochloride
CID 120576916
[2-(4-fluorophenyl)triazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650333
2-(4-fluorophenyl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide
CID 111566187
[2-(4-fluorophenyl)triazol-4-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 111435926

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of N-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-(4-fluorophenyl)triazole-4-carboxamide (CID 164637668) is N-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-(4-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-(4-fluorophenyl)triazole-4-carboxamide is CC1(C)CC[C@H](CNC(=O)c2cnn(-c3ccc(F)cc3)n2)O1.
What is the InChIKey of N-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-(4-fluorophenyl)triazole-4-carboxamide?
The InChIKey is JSKXPUADIIUDLS-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-16(2)8-7-13(23-16)9-18-15(22)14-10-19-21(20-14)12-5-3-11(17)4-6-12/h3-6,10,13H,7-9H2,1-2H3,(H,18,22)/t13-/m1/s1.
What are the key properties of N-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-(4-fluorophenyl)triazole-4-carboxamide?
N-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-(4-fluorophenyl)triazole-4-carboxamide has a molecular weight of 318.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-2-(4-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 164637668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).