1-[(1S)-1-(3-bromophenyl)ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine

C16H21BrN4 — CID 97088764

IUPAC1-[(1S)-1-(3-bromophenyl)ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESC[C@@H](c1cccc(Br)c1)N1CCC(c2nncn2C)CC1
InChIInChI=1S/C16H21BrN4/c1-12(14-4-3-5-15(17)10-14)21-8-6-13(7-9-21)16-19-18-11-20(16)2/h3-5,10-13H,6-9H2,1-2H3/t12-/m0/s1
InChIKeyGHFDYRFFZVLGEK-LBPRGKRZSA-N
MW349.28 g/mol
LogP3.52
Rot. Bonds3

About 1-[(1S)-1-(3-bromophenyl)ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine

1-[(1S)-1-(3-bromophenyl)ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine (PubChem CID 97088764) has the molecular formula C16H21BrN4 and a molecular weight of 349.28 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromophenyl)ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromophenyl)ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
PubChem CID97088764
Molecular FormulaC16H21BrN4
Molecular Weight349.28 g/mol
Exact Mass348.09
IUPAC Name1-[(1S)-1-(3-bromophenyl)ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESC[C@@H](c1cccc(Br)c1)N1CCC(c2nncn2C)CC1
InChIInChI=1S/C16H21BrN4/c1-12(14-4-3-5-15(17)10-14)21-8-6-13(7-9-21)16-19-18-11-20(16)2/h3-5,10-13H,6-9H2,1-2H3/t12-/m0/s1
InChIKeyGHFDYRFFZVLGEK-LBPRGKRZSA-N
XLogP3.52
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromophenyl)ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of 1-[(1S)-1-(3-bromophenyl)ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine (CID 97088764) is 1-[(1S)-1-(3-bromophenyl)ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for 1-[(1S)-1-(3-bromophenyl)ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for 1-[(1S)-1-(3-bromophenyl)ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine is C[C@@H](c1cccc(Br)c1)N1CCC(c2nncn2C)CC1.
What is the InChIKey of 1-[(1S)-1-(3-bromophenyl)ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is GHFDYRFFZVLGEK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21BrN4/c1-12(14-4-3-5-15(17)10-14)21-8-6-13(7-9-21)16-19-18-11-20(16)2/h3-5,10-13H,6-9H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-bromophenyl)ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
1-[(1S)-1-(3-bromophenyl)ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 349.28 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-bromophenyl)ethyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 97088764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).