(2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone

C15H18FN5O — CID 86688275

IUPAC(2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone
SMILESCC1(C)CNCCN1C(=O)c1ncn(-c2cccc(F)c2)n1
InChIInChI=1S/C15H18FN5O/c1-15(2)9-17-6-7-20(15)14(22)13-18-10-21(19-13)12-5-3-4-11(16)8-12/h3-5,8,10,17H,6-7,9H2,1-2H3
InChIKeyRUFLKANGAHMGGA-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.23
Rot. Bonds2

About (2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone

(2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone (PubChem CID 86688275) has the molecular formula C15H18FN5O and a molecular weight of 303.34 g/mol. Its IUPAC name is (2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name(2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone
PubChem CID86688275
Molecular FormulaC15H18FN5O
Molecular Weight303.34 g/mol
Exact Mass303.15
IUPAC Name(2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone
SMILESCC1(C)CNCCN1C(=O)c1ncn(-c2cccc(F)c2)n1
InChIInChI=1S/C15H18FN5O/c1-15(2)9-17-6-7-20(15)14(22)13-18-10-21(19-13)12-5-3-4-11(16)8-12/h3-5,8,10,17H,6-7,9H2,1-2H3
InChIKeyRUFLKANGAHMGGA-UHFFFAOYSA-N
XLogP1.23
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1,2,4)triazolo(1,5-a)quinoxalin-4(5H)-one
CID 10103893
N-(4-fluorophenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 15944261
N-(3,5-dimethylphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 15990151
1-[4-(4-fluorophenyl)piperazino]-2-(1H-1,2,4-triazol-1-yl)-1-ethanone
CID 4304418
[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one
CID 718266
7-(3,4-difluorophenyl)-7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 15988411
N-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinamine
CID 24790599
7,8-Difluoro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 10036477
US11059809, Example 3
CID 137367609
1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,4-triazole-3-carboxamide
CID 10522640
3-(3-cyano-1,2,4-triazol-1-yl)-N-(2-fluorophenyl)propanamide
CID 17532325
N-(4-fluorophenyl)-1-(4-methylphenyl)-1H-1,2,4-triazole-3-carboxamide
CID 24825055

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone?
The IUPAC name of (2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone (CID 86688275) is (2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for (2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for (2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone is CC1(C)CNCCN1C(=O)c1ncn(-c2cccc(F)c2)n1.
What is the InChIKey of (2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone?
The InChIKey is RUFLKANGAHMGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O/c1-15(2)9-17-6-7-20(15)14(22)13-18-10-21(19-13)12-5-3-4-11(16)8-12/h3-5,8,10,17H,6-7,9H2,1-2H3.
What are the key properties of (2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone?
(2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone has a molecular weight of 303.34 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 86688275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).