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

C15H17BrN6 — CID 169246680

IUPAC2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-bromobenzonitrile
SMILESCn1c(N)nnc1C1CCN(c2c(Br)cccc2C#N)CC1
InChIInChI=1S/C15H17BrN6/c1-21-14(19-20-15(21)18)10-5-7-22(8-6-10)13-11(9-17)3-2-4-12(13)16/h2-4,10H,5-8H2,1H3,(H2,18,20)
InChIKeyLQSAALCBHMRETR-UHFFFAOYSA-N
MW361.25 g/mol
LogP2.42
Rot. Bonds2

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

2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-bromobenzonitrile (PubChem CID 169246680) has the molecular formula C15H17BrN6 and a molecular weight of 361.25 g/mol. Its IUPAC name is 2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-bromobenzonitrile.

Molecular Properties

Compound Name2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-bromobenzonitrile
PubChem CID169246680
Molecular FormulaC15H17BrN6
Molecular Weight361.25 g/mol
Exact Mass360.07
IUPAC Name2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-bromobenzonitrile
SMILESCn1c(N)nnc1C1CCN(c2c(Br)cccc2C#N)CC1
InChIInChI=1S/C15H17BrN6/c1-21-14(19-20-15(21)18)10-5-7-22(8-6-10)13-11(9-17)3-2-4-12(13)16/h2-4,10H,5-8H2,1H3,(H2,18,20)
InChIKeyLQSAALCBHMRETR-UHFFFAOYSA-N
XLogP2.42
TPSA83.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-chloro-2-fluorophenyl)benzonitrile
CID 169246715
3-bromo-2-piperidin-1-ylbenzonitrile
CID 171316325
2-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(5-fluoro-3-pyridinyl)benzonitrile
CID 170946440
1-(2-bromo-6-cyanophenyl)piperidine-4-carbohydrazide
CID 169246758
ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate
CID 171316300
N-[5-[1-(2-bromo-6-cyanophenyl)piperidin-4-yl]-1,3-thiazol-2-yl]acetamide
CID 170740542
3-(3,4-difluorophenyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
CID 171405450
3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 170740643
3-methyl-2-(3-phenylpyrrolidin-1-yl)benzonitrile
CID 107106787
2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile
CID 107106376
3-bromo-2-[3-(1-methylpyrazol-4-yl)oxyazetidin-1-yl]benzonitrile
CID 166307034
2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
CID 70752800

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-bromobenzonitrile?
The IUPAC name of 2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-bromobenzonitrile (CID 169246680) is 2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-bromobenzonitrile.
What is the SMILES notation for 2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-bromobenzonitrile?
The canonical SMILES for 2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-bromobenzonitrile is Cn1c(N)nnc1C1CCN(c2c(Br)cccc2C#N)CC1.
What is the InChIKey of 2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-bromobenzonitrile?
The InChIKey is LQSAALCBHMRETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN6/c1-21-14(19-20-15(21)18)10-5-7-22(8-6-10)13-11(9-17)3-2-4-12(13)16/h2-4,10H,5-8H2,1H3,(H2,18,20).
What are the key properties of 2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-bromobenzonitrile?
2-[4-(5-amino-4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-bromobenzonitrile has a molecular weight of 361.25 g/mol, XLogP of 2.42, 2 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-bromobenzonitrile is sourced from PubChem (CID 169246680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).