(2,6-difluorophenyl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]methanone

C16H19F2N5O — CID 126794248

IUPAC(2,6-difluorophenyl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESCCc1n[nH]c(CN2CCN(C(=O)c3c(F)cccc3F)CC2)n1
InChIInChI=1S/C16H19F2N5O/c1-2-13-19-14(21-20-13)10-22-6-8-23(9-7-22)16(24)15-11(17)4-3-5-12(15)18/h3-5H,2,6-10H2,1H3,(H,19,20,21)
InChIKeySUDDRPSULCGBSB-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.60
Rot. Bonds4

About (2,6-difluorophenyl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]methanone

(2,6-difluorophenyl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]methanone (PubChem CID 126794248) has the molecular formula C16H19F2N5O and a molecular weight of 335.36 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]methanone
PubChem CID126794248
Molecular FormulaC16H19F2N5O
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name(2,6-difluorophenyl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]methanone
SMILESCCc1n[nH]c(CN2CCN(C(=O)c3c(F)cccc3F)CC2)n1
InChIInChI=1S/C16H19F2N5O/c1-2-13-19-14(21-20-13)10-22-6-8-23(9-7-22)16(24)15-11(17)4-3-5-12(15)18/h3-5H,2,6-10H2,1H3,(H,19,20,21)
InChIKeySUDDRPSULCGBSB-UHFFFAOYSA-N
XLogP1.60
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 86797242
(2,6-difluorophenyl)-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7285657
(2-bromo-6-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 113250757
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36510130
[4-(3-amino-2-methylpropyl)piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 43251946
(2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154918673
1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 119756685
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981277
(2-chloro-6-fluorophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 17249437
(2,6-difluorophenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 119931000
(2,6-dimethoxyphenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 1112852
(2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 69111066

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]methanone (CID 126794248) is (2,6-difluorophenyl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]methanone is CCc1n[nH]c(CN2CCN(C(=O)c3c(F)cccc3F)CC2)n1.
What is the InChIKey of (2,6-difluorophenyl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is SUDDRPSULCGBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O/c1-2-13-19-14(21-20-13)10-22-6-8-23(9-7-22)16(24)15-11(17)4-3-5-12(15)18/h3-5H,2,6-10H2,1H3,(H,19,20,21).
What are the key properties of (2,6-difluorophenyl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]methanone?
(2,6-difluorophenyl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 335.36 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 126794248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).