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

C20H18FN7 — CID 112957619

IUPAC2-[[5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nncc(N2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C20H18FN7/c21-16-6-2-4-8-18(16)27-9-11-28(12-10-27)19-14-23-26-20(25-19)24-17-7-3-1-5-15(17)13-22/h1-8,14H,9-12H2,(H,24,25,26)
InChIKeyKQKZJVSECUIPAO-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.95
Rot. Bonds4

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

2-[[5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile (PubChem CID 112957619) has the molecular formula C20H18FN7 and a molecular weight of 375.41 g/mol. Its IUPAC name is 2-[[5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
PubChem CID112957619
Molecular FormulaC20H18FN7
Molecular Weight375.41 g/mol
Exact Mass375.16
IUPAC Name2-[[5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1nncc(N2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C20H18FN7/c21-16-6-2-4-8-18(16)27-9-11-28(12-10-27)19-14-23-26-20(25-19)24-17-7-3-1-5-15(17)13-22/h1-8,14H,9-12H2,(H,24,25,26)
InChIKeyKQKZJVSECUIPAO-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

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Related Compounds

2-[[5-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112955662
2-[[5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112955514
2-[[5-(azepan-1-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112961346
N-(2,4-difluorophenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957617
N-(4-chlorophenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957601
N-(5-chloro-2-methylphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957603
N-butan-2-yl-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112940908
N-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957610
1-[4-[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946921
2-[[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112923576
N-(2,4-difluorophenyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112955512
N-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazin-3-amine
CID 112941149

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile?
The IUPAC name of 2-[[5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile (CID 112957619) is 2-[[5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-[[5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile is N#Cc1ccccc1Nc1nncc(N2CCN(c3ccccc3F)CC2)n1.
What is the InChIKey of 2-[[5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile?
The InChIKey is KQKZJVSECUIPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7/c21-16-6-2-4-8-18(16)27-9-11-28(12-10-27)19-14-23-26-20(25-19)24-17-7-3-1-5-15(17)13-22/h1-8,14H,9-12H2,(H,24,25,26).
What are the key properties of 2-[[5-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile?
2-[[5-[4-(2-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-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]amino]benzonitrile is sourced from PubChem (CID 112957619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).