3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile

C16H15BrF3N5 — CID 170740643

IUPAC3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCn1cnnc1C1CCN(c2c(Br)cc(C(F)(F)F)cc2C#N)CC1
InChIInChI=1S/C16H15BrF3N5/c1-24-9-22-23-15(24)10-2-4-25(5-3-10)14-11(8-21)6-12(7-13(14)17)16(18,19)20/h6-7,9-10H,2-5H2,1H3
InChIKeyBCQWRBBUUJHJAU-UHFFFAOYSA-N
MW414.23 g/mol
LogP3.85
Rot. Bonds2

About 3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile

3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 170740643) has the molecular formula C16H15BrF3N5 and a molecular weight of 414.23 g/mol. Its IUPAC name is 3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID170740643
Molecular FormulaC16H15BrF3N5
Molecular Weight414.23 g/mol
Exact Mass413.05
IUPAC Name3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCn1cnnc1C1CCN(c2c(Br)cc(C(F)(F)F)cc2C#N)CC1
InChIInChI=1S/C16H15BrF3N5/c1-24-9-22-23-15(24)10-2-4-25(5-3-10)14-11(8-21)6-12(7-13(14)17)16(18,19)20/h6-7,9-10H,2-5H2,1H3
InChIKeyBCQWRBBUUJHJAU-UHFFFAOYSA-N
XLogP3.85
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.23
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile (CID 170740643) is 3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile is Cn1cnnc1C1CCN(c2c(Br)cc(C(F)(F)F)cc2C#N)CC1.
What is the InChIKey of 3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is BCQWRBBUUJHJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N5/c1-24-9-22-23-15(24)10-2-4-25(5-3-10)14-11(8-21)6-12(7-13(14)17)16(18,19)20/h6-7,9-10H,2-5H2,1H3.
What are the key properties of 3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile?
3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 414.23 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 170740643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).