[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C15H16F3N5O — CID 77085773

IUPAC[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(Cc2ncn[nH]2)CC1
InChIInChI=1S/C15H16F3N5O/c16-15(17,18)12-4-2-1-3-11(12)14(24)23-7-5-22(6-8-23)9-13-19-10-20-21-13/h1-4,10H,5-9H2,(H,19,20,21)
InChIKeyRGLZMBBGLVYKJK-UHFFFAOYSA-N
MW339.32 g/mol
LogP1.78
Rot. Bonds3

About [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 77085773) has the molecular formula C15H16F3N5O and a molecular weight of 339.32 g/mol. Its IUPAC name is [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID77085773
Molecular FormulaC15H16F3N5O
Molecular Weight339.32 g/mol
Exact Mass339.13
IUPAC Name[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCN(Cc2ncn[nH]2)CC1
InChIInChI=1S/C15H16F3N5O/c16-15(17,18)12-4-2-1-3-11(12)14(24)23-7-5-22(6-8-23)9-13-19-10-20-21-13/h1-4,10H,5-9H2,(H,19,20,21)
InChIKeyRGLZMBBGLVYKJK-UHFFFAOYSA-N
XLogP1.78
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

quinolin-4-yl-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 146093141
[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 71940503
(1-methylindazol-3-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 90653710
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
2-amino-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone;hydrochloride
CID 66953178
1H-indol-6-yl-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 86284048
1-[2-(trifluoromethyl)benzoyl]piperidin-4-one
CID 24701821
(3-ethyl-1H-indol-2-yl)-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 119059382
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 37278947
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108545273
(4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 108544244
(4-chloropiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 63391010

Frequently Asked Questions

What is the IUPAC name of [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 77085773) is [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCN(Cc2ncn[nH]2)CC1.
What is the InChIKey of [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is RGLZMBBGLVYKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O/c16-15(17,18)12-4-2-1-3-11(12)14(24)23-7-5-22(6-8-23)9-13-19-10-20-21-13/h1-4,10H,5-9H2,(H,19,20,21).
What are the key properties of [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 339.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 77085773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).