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

C11H13Br2N5S — CID 102794364

IUPAC1-[5-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
SMILESNC1CCCN(c2n[nH]c(-c3cc(Br)c(Br)s3)n2)C1
InChIInChI=1S/C11H13Br2N5S/c12-7-4-8(19-9(7)13)10-15-11(17-16-10)18-3-1-2-6(14)5-18/h4,6H,1-3,5,14H2,(H,15,16,17)
InChIKeyLCNJYIBOWCFUED-UHFFFAOYSA-N
MW407.14 g/mol
LogP2.99
Rot. Bonds2

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

1-[5-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine (PubChem CID 102794364) has the molecular formula C11H13Br2N5S and a molecular weight of 407.14 g/mol. Its IUPAC name is 1-[5-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine.

Molecular Properties

Compound Name1-[5-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
PubChem CID102794364
Molecular FormulaC11H13Br2N5S
Molecular Weight407.14 g/mol
Exact Mass404.93
IUPAC Name1-[5-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
SMILESNC1CCCN(c2n[nH]c(-c3cc(Br)c(Br)s3)n2)C1
InChIInChI=1S/C11H13Br2N5S/c12-7-4-8(19-9(7)13)10-15-11(17-16-10)18-3-1-2-6(14)5-18/h4,6H,1-3,5,14H2,(H,15,16,17)
InChIKeyLCNJYIBOWCFUED-UHFFFAOYSA-N
XLogP2.99
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.14
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794449
1-[5-(5-ethylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794421
1-[5-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793478
1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 107938625
1-[5-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794246
1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-3-amine
CID 155290360
1-[5-(3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794355
1-[3-(3-aminopiperidin-1-yl)-1H-1,2,4-triazol-5-yl]ethanol
CID 102794422
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]pyrrolidin-3-amine
CID 102793330
1-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-3-amine
CID 102794256
1-[5-(5-methyl-1,2-oxazol-4-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794153

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
The IUPAC name of 1-[5-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine (CID 102794364) is 1-[5-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine.
What is the SMILES notation for 1-[5-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
The canonical SMILES for 1-[5-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine is NC1CCCN(c2n[nH]c(-c3cc(Br)c(Br)s3)n2)C1.
What is the InChIKey of 1-[5-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
The InChIKey is LCNJYIBOWCFUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2N5S/c12-7-4-8(19-9(7)13)10-15-11(17-16-10)18-3-1-2-6(14)5-18/h4,6H,1-3,5,14H2,(H,15,16,17).
What are the key properties of 1-[5-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
1-[5-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine has a molecular weight of 407.14 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine is sourced from PubChem (CID 102794364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).