[1-(4-fluorophenyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone

C14H16FN5O — CID 167776575

IUPAC[1-(4-fluorophenyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone
SMILESCC1CNCCN1C(=O)c1cn(-c2ccc(F)cc2)nn1
InChIInChI=1S/C14H16FN5O/c1-10-8-16-6-7-19(10)14(21)13-9-20(18-17-13)12-4-2-11(15)3-5-12/h2-5,9-10,16H,6-8H2,1H3
InChIKeyIMFITUTVGVDTQG-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.84
Rot. Bonds2

About [1-(4-fluorophenyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone

[1-(4-fluorophenyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone (PubChem CID 167776575) has the molecular formula C14H16FN5O and a molecular weight of 289.31 g/mol. Its IUPAC name is [1-(4-fluorophenyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone
PubChem CID167776575
Molecular FormulaC14H16FN5O
Molecular Weight289.31 g/mol
Exact Mass289.13
IUPAC Name[1-(4-fluorophenyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone
SMILESCC1CNCCN1C(=O)c1cn(-c2ccc(F)cc2)nn1
InChIInChI=1S/C14H16FN5O/c1-10-8-16-6-7-19(10)14(21)13-9-20(18-17-13)12-4-2-11(15)3-5-12/h2-5,9-10,16H,6-8H2,1H3
InChIKeyIMFITUTVGVDTQG-UHFFFAOYSA-N
XLogP0.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 120733890
(2-methylpiperazin-1-yl)-[4-(tetrazol-1-yl)phenyl]methanone
CID 62673813
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-[1-(4-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 120877565
[2-(3-fluorophenyl)piperazin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone;hydrochloride
CID 120737611
(4-aminopiperidin-1-yl)-[1-(4-fluorophenyl)triazol-4-yl]methanone
CID 53491083
[2-(2-methoxyphenyl)piperazin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 120734945
[1-(3-methylbutyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119470313
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-(2-methylpiperazin-1-yl)methanone;dihydrochloride
CID 119470971
(2,5-difluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705670
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472333
(5-fluoro-2-methylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 63047401
(2-methylpiperazin-1-yl)-(1,2-oxazol-3-yl)methanone
CID 62671508

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(4-fluorophenyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone (CID 167776575) is [1-(4-fluorophenyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(4-fluorophenyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(4-fluorophenyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone is CC1CNCCN1C(=O)c1cn(-c2ccc(F)cc2)nn1.
What is the InChIKey of [1-(4-fluorophenyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone?
The InChIKey is IMFITUTVGVDTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O/c1-10-8-16-6-7-19(10)14(21)13-9-20(18-17-13)12-4-2-11(15)3-5-12/h2-5,9-10,16H,6-8H2,1H3.
What are the key properties of [1-(4-fluorophenyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone?
[1-(4-fluorophenyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone has a molecular weight of 289.31 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)triazol-4-yl]-(2-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 167776575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).