2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile

C20H18FN7 — CID 112955662

IUPAC2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nncc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C20H18FN7/c21-16-5-7-17(8-6-16)27-9-11-28(12-10-27)19-14-23-26-20(25-19)24-18-4-2-1-3-15(18)13-22/h1-8,14H,9-12H2,(H,24,25,26)
InChIKeyKBMXWEYOJQIOOY-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.95
Rot. Bonds4

About 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile

2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112955662) has the molecular formula C20H18FN7 and a molecular weight of 375.41 g/mol. Its IUPAC name is 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112955662
Molecular FormulaC20H18FN7
Molecular Weight375.41 g/mol
Exact Mass375.16
IUPAC Name2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nncc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C20H18FN7/c21-16-5-7-17(8-6-16)27-9-11-28(12-10-27)19-14-23-26-20(25-19)24-18-4-2-1-3-15(18)13-22/h1-8,14H,9-12H2,(H,24,25,26)
InChIKeyKBMXWEYOJQIOOY-UHFFFAOYSA-N
XLogP2.95
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile with MolForge

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Related Compounds

2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112955514
2-[[5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112957619
2-[[5-(azepan-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112961346
N-(2,4-difluorophenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112955660
N-(2,4-difluorophenyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955512
N-(2-ethylphenyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955465
2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112922226
N-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112961478
2-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile
CID 112901710
N-cyclopentyl-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112941659
N-(2,4-difluorophenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957617
N-(2-ethylphenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-amine
CID 112896577

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112955662) is 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile is N#Cc1ccccc1Nc1nncc(N2CCN(c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is KBMXWEYOJQIOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7/c21-16-5-7-17(8-6-16)27-9-11-28(12-10-27)19-14-23-26-20(25-19)24-18-4-2-1-3-15(18)13-22/h1-8,14H,9-12H2,(H,24,25,26).
What are the key properties of 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile?
2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile has a molecular weight of 375.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112955662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).