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

C15H19BrN4 — CID 95623589

IUPAC(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]-3-(1,2,4-triazol-1-yl)piperidine
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C15H19BrN4/c1-12(13-4-6-14(16)7-5-13)19-8-2-3-15(9-19)20-11-17-10-18-20/h4-7,10-12,15H,2-3,8-9H2,1H3/t12-,15-/m0/s1
InChIKeyMMCGAZBKQMGSDX-WFASDCNBSA-N
MW335.25 g/mol
LogP3.44
Rot. Bonds3

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

(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]-3-(1,2,4-triazol-1-yl)piperidine (PubChem CID 95623589) has the molecular formula C15H19BrN4 and a molecular weight of 335.25 g/mol. Its IUPAC name is (3S)-1-[(1S)-1-(4-bromophenyl)ethyl]-3-(1,2,4-triazol-1-yl)piperidine.

Molecular Properties

Compound Name(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]-3-(1,2,4-triazol-1-yl)piperidine
PubChem CID95623589
Molecular FormulaC15H19BrN4
Molecular Weight335.25 g/mol
Exact Mass334.08
IUPAC Name(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]-3-(1,2,4-triazol-1-yl)piperidine
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C15H19BrN4/c1-12(13-4-6-14(16)7-5-13)19-8-2-3-15(9-19)20-11-17-10-18-20/h4-7,10-12,15H,2-3,8-9H2,1H3/t12-,15-/m0/s1
InChIKeyMMCGAZBKQMGSDX-WFASDCNBSA-N
XLogP3.44
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S)-1-(4-bromophenyl)ethyl]-3-(1,2,4-triazol-1-yl)piperidine?
The IUPAC name of (3S)-1-[(1S)-1-(4-bromophenyl)ethyl]-3-(1,2,4-triazol-1-yl)piperidine (CID 95623589) is (3S)-1-[(1S)-1-(4-bromophenyl)ethyl]-3-(1,2,4-triazol-1-yl)piperidine.
What is the SMILES notation for (3S)-1-[(1S)-1-(4-bromophenyl)ethyl]-3-(1,2,4-triazol-1-yl)piperidine?
The canonical SMILES for (3S)-1-[(1S)-1-(4-bromophenyl)ethyl]-3-(1,2,4-triazol-1-yl)piperidine is C[C@@H](c1ccc(Br)cc1)N1CCC[C@H](n2cncn2)C1.
What is the InChIKey of (3S)-1-[(1S)-1-(4-bromophenyl)ethyl]-3-(1,2,4-triazol-1-yl)piperidine?
The InChIKey is MMCGAZBKQMGSDX-WFASDCNBSA-N. The full InChI is InChI=1S/C15H19BrN4/c1-12(13-4-6-14(16)7-5-13)19-8-2-3-15(9-19)20-11-17-10-18-20/h4-7,10-12,15H,2-3,8-9H2,1H3/t12-,15-/m0/s1.
What are the key properties of (3S)-1-[(1S)-1-(4-bromophenyl)ethyl]-3-(1,2,4-triazol-1-yl)piperidine?
(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]-3-(1,2,4-triazol-1-yl)piperidine has a molecular weight of 335.25 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S)-1-(4-bromophenyl)ethyl]-3-(1,2,4-triazol-1-yl)piperidine is sourced from PubChem (CID 95623589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).