2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-chloro-2-fluorophenyl)benzonitrile

C21H20ClFN6 — CID 169246715

IUPAC2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-chloro-2-fluorophenyl)benzonitrile
SMILESCn1c(N)nnc1C1CCN(c2c(C#N)cccc2-c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C21H20ClFN6/c1-28-20(26-27-21(28)25)13-7-9-29(10-8-13)19-14(12-24)3-2-4-16(19)17-11-15(22)5-6-18(17)23/h2-6,11,13H,7-10H2,1H3,(H2,25,27)
InChIKeyXJPKBSBRYWUIJO-UHFFFAOYSA-N
MW410.88 g/mol
LogP4.11
Rot. Bonds3

About 2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-chloro-2-fluorophenyl)benzonitrile

2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-chloro-2-fluorophenyl)benzonitrile (PubChem CID 169246715) has the molecular formula C21H20ClFN6 and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-chloro-2-fluorophenyl)benzonitrile.

Molecular Properties

Compound Name2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-chloro-2-fluorophenyl)benzonitrile
PubChem CID169246715
Molecular FormulaC21H20ClFN6
Molecular Weight410.88 g/mol
Exact Mass410.14
IUPAC Name2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-chloro-2-fluorophenyl)benzonitrile
SMILESCn1c(N)nnc1C1CCN(c2c(C#N)cccc2-c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C21H20ClFN6/c1-28-20(26-27-21(28)25)13-7-9-29(10-8-13)19-14(12-24)3-2-4-16(19)17-11-15(22)5-6-18(17)23/h2-6,11,13H,7-10H2,1H3,(H2,25,27)
InChIKeyXJPKBSBRYWUIJO-UHFFFAOYSA-N
XLogP4.11
TPSA83.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-chloro-2-fluorophenyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-bromobenzonitrile
CID 169246680
3-(3,4-difluorophenyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
CID 171405450
2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-fluoro-3-pyridinyl)benzonitrile
CID 170946440
3-[4-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
CID 170740728
4-chloro-2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
CID 75442252
6-chloro-4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]quinoline-3-carbonitrile
CID 133448600
3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 170740643
1-[2-cyano-6-(3,4-difluorophenyl)phenyl]-N-methanimidoyl-N-methylpiperidine-4-carboximidamide
CID 170740820
3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 166605404
3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile
CID 107106787
4-methyl-5-[1-[6-methyl-3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperidin-4-yl]-1,2,4-triazol-3-amine
CID 169246763
2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile
CID 62494377

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-chloro-2-fluorophenyl)benzonitrile?
The IUPAC name of 2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-chloro-2-fluorophenyl)benzonitrile (CID 169246715) is 2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-chloro-2-fluorophenyl)benzonitrile.
What is the SMILES notation for 2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-chloro-2-fluorophenyl)benzonitrile?
The canonical SMILES for 2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-chloro-2-fluorophenyl)benzonitrile is Cn1c(N)nnc1C1CCN(c2c(C#N)cccc2-c2cc(Cl)ccc2F)CC1.
What is the InChIKey of 2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-chloro-2-fluorophenyl)benzonitrile?
The InChIKey is XJPKBSBRYWUIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6/c1-28-20(26-27-21(28)25)13-7-9-29(10-8-13)19-14(12-24)3-2-4-16(19)17-11-15(22)5-6-18(17)23/h2-6,11,13H,7-10H2,1H3,(H2,25,27).
What are the key properties of 2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-chloro-2-fluorophenyl)benzonitrile?
2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-chloro-2-fluorophenyl)benzonitrile has a molecular weight of 410.88 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-chloro-2-fluorophenyl)benzonitrile is sourced from PubChem (CID 169246715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).