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

C14H16FN5O — CID 86688316

IUPAC[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ncn(-c3cccc(F)c3)n2)CCN1
InChIInChI=1S/C14H16FN5O/c1-10-8-19(6-5-16-10)14(21)13-17-9-20(18-13)12-4-2-3-11(15)7-12/h2-4,7,9-10,16H,5-6,8H2,1H3/t10-/m0/s1
InChIKeyLBGGXWKKXHBEMF-JTQLQIEISA-N
MW289.31 g/mol
LogP0.84
Rot. Bonds2

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

[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 86688316) has the molecular formula C14H16FN5O and a molecular weight of 289.31 g/mol. Its IUPAC name is [1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
PubChem CID86688316
Molecular FormulaC14H16FN5O
Molecular Weight289.31 g/mol
Exact Mass289.13
IUPAC Name[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ncn(-c3cccc(F)c3)n2)CCN1
InChIInChI=1S/C14H16FN5O/c1-10-8-19(6-5-16-10)14(21)13-17-9-20(18-13)12-4-2-3-11(15)7-12/h2-4,7,9-10,16H,5-6,8H2,1H3/t10-/m0/s1
InChIKeyLBGGXWKKXHBEMF-JTQLQIEISA-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-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone
CID 86688275
[1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124693894
[(3R)-3-methylpiperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 166233275
[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone
CID 131678682
(2-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428671
(5-fluoro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579929
(3,5-difluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576197
[1-(3-chlorophenyl)pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579544
(2,3-difluorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81428714
(7-fluoro-2-methylquinolin-4-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 70740511
(2-bromo-6-fluorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 113265714
(2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426391

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone (CID 86688316) is [1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone is C[C@H]1CN(C(=O)c2ncn(-c3cccc(F)c3)n2)CCN1.
What is the InChIKey of [1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The InChIKey is LBGGXWKKXHBEMF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16FN5O/c1-10-8-19(6-5-16-10)14(21)13-17-9-20(18-13)12-4-2-3-11(15)7-12/h2-4,7,9-10,16H,5-6,8H2,1H3/t10-/m0/s1.
What are the key properties of [1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[(3S)-3-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-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 86688316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).