1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine

C13H16BrN5 — CID 102794449

IUPAC1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
SMILESNC1CCCN(c2n[nH]c(-c3ccc(Br)cc3)n2)C1
InChIInChI=1S/C13H16BrN5/c14-10-5-3-9(4-6-10)12-16-13(18-17-12)19-7-1-2-11(15)8-19/h3-6,11H,1-2,7-8,15H2,(H,16,17,18)
InChIKeyDVVCPNJVMAMCHL-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.16
Rot. Bonds2

About 1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine

1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine (PubChem CID 102794449) has the molecular formula C13H16BrN5 and a molecular weight of 322.21 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
PubChem CID102794449
Molecular FormulaC13H16BrN5
Molecular Weight322.21 g/mol
Exact Mass321.06
IUPAC Name1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
SMILESNC1CCCN(c2n[nH]c(-c3ccc(Br)cc3)n2)C1
InChIInChI=1S/C13H16BrN5/c14-10-5-3-9(4-6-10)12-16-13(18-17-12)19-7-1-2-11(15)8-19/h3-6,11H,1-2,7-8,15H2,(H,16,17,18)
InChIKeyDVVCPNJVMAMCHL-UHFFFAOYSA-N
XLogP2.16
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793330
[1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102800011
1-[5-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794368
[1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800773
1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 107938625
1-[5-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794364
1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793279
1-[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794246
1-[5-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793125
1-[5-(2,3-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794171
1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-3-amine
CID 155290360
1-[5-(2-ethylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794281

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
The IUPAC name of 1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine (CID 102794449) is 1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine.
What is the SMILES notation for 1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
The canonical SMILES for 1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine is NC1CCCN(c2n[nH]c(-c3ccc(Br)cc3)n2)C1.
What is the InChIKey of 1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
The InChIKey is DVVCPNJVMAMCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5/c14-10-5-3-9(4-6-10)12-16-13(18-17-12)19-7-1-2-11(15)8-19/h3-6,11H,1-2,7-8,15H2,(H,16,17,18).
What are the key properties of 1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine has a molecular weight of 322.21 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine is sourced from PubChem (CID 102794449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).