[1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone

C15H15F4N5O — CID 124693894

IUPAC[1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2nnn(-c3cccc(F)c3)c2C(F)(F)F)CCN1
InChIInChI=1S/C15H15F4N5O/c1-9-8-23(6-5-20-9)14(25)12-13(15(17,18)19)24(22-21-12)11-4-2-3-10(16)7-11/h2-4,7,9,20H,5-6,8H2,1H3/t9-/m0/s1
InChIKeyNTDXTAYGKFEKJG-VIFPVBQESA-N
MW357.31 g/mol
LogP1.86
Rot. Bonds2

About [1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone

[1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 124693894) has the molecular formula C15H15F4N5O and a molecular weight of 357.31 g/mol. Its IUPAC name is [1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
PubChem CID124693894
Molecular FormulaC15H15F4N5O
Molecular Weight357.31 g/mol
Exact Mass357.12
IUPAC Name[1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2nnn(-c3cccc(F)c3)c2C(F)(F)F)CCN1
InChIInChI=1S/C15H15F4N5O/c1-9-8-23(6-5-20-9)14(25)12-13(15(17,18)19)24(22-21-12)11-4-2-3-10(16)7-11/h2-4,7,9,20H,5-6,8H2,1H3/t9-/m0/s1
InChIKeyNTDXTAYGKFEKJG-VIFPVBQESA-N
XLogP1.86
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-aminopiperidin-1-yl)-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]methanone
CID 119379500
4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119240165
2-[4-[1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carbonyl]piperazin-1-yl]-3-methylbutanenitrile
CID 56586239
1-(3-fluorophenyl)-N-methyl-N-pyrrolidin-3-yl-5-(trifluoromethyl)triazole-4-carboxamide
CID 119552344
[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 86688316
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119577915
N-(2-amino-2-methylpropyl)-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 119628217
1-(3-fluorophenyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxamide
CID 119502155
[(3R)-3-methylpiperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 166233275
N-[2-(ethylamino)ethyl]-1-(3-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide
CID 119507058
[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576441
(3-methylpiperazin-1-yl)-(5-methyl-1-quinolin-8-yltriazol-4-yl)methanone
CID 119577878

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone (CID 124693894) is [1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone is C[C@H]1CN(C(=O)c2nnn(-c3cccc(F)c3)c2C(F)(F)F)CCN1.
What is the InChIKey of [1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The InChIKey is NTDXTAYGKFEKJG-VIFPVBQESA-N. The full InChI is InChI=1S/C15H15F4N5O/c1-9-8-23(6-5-20-9)14(25)12-13(15(17,18)19)24(22-21-12)11-4-2-3-10(16)7-11/h2-4,7,9,20H,5-6,8H2,1H3/t9-/m0/s1.
What are the key properties of [1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
[1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone has a molecular weight of 357.31 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 124693894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).