1-[1-[5-(5-bromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine

C13H18BrN5S — CID 102799591

IUPAC1-[1-[5-(5-bromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCCN(c2n[nH]c(-c3ccc(Br)s3)n2)C1
InChIInChI=1S/C13H18BrN5S/c1-15-7-9-3-2-6-19(8-9)13-16-12(17-18-13)10-4-5-11(14)20-10/h4-5,9,15H,2-3,6-8H2,1H3,(H,16,17,18)
InChIKeyCQCQABTZJPQCHO-UHFFFAOYSA-N
MW356.29 g/mol
LogP2.73
Rot. Bonds4

About 1-[1-[5-(5-bromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine

1-[1-[5-(5-bromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine (PubChem CID 102799591) has the molecular formula C13H18BrN5S and a molecular weight of 356.29 g/mol. Its IUPAC name is 1-[1-[5-(5-bromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[5-(5-bromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine
PubChem CID102799591
Molecular FormulaC13H18BrN5S
Molecular Weight356.29 g/mol
Exact Mass355.05
IUPAC Name1-[1-[5-(5-bromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCCN(c2n[nH]c(-c3ccc(Br)s3)n2)C1
InChIInChI=1S/C13H18BrN5S/c1-15-7-9-3-2-6-19(8-9)13-16-12(17-18-13)10-4-5-11(14)20-10/h4-5,9,15H,2-3,6-8H2,1H3,(H,16,17,18)
InChIKeyCQCQABTZJPQCHO-UHFFFAOYSA-N
XLogP2.73
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-[5-(5-bromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine with MolForge

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Related Compounds

1-[1-[5-(5-bromo-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine
CID 102799637
N-methyl-1-[1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-3-yl]methanamine
CID 102799660
N-methyl-1-[1-[5-(3-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 103510849
N-methyl-1-[1-[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800136
N-methyl-1-[1-[5-(2-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799653
1-[1-[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine
CID 102799712
1-[5-(5-ethylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794421
1-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine
CID 102799675
N-methyl-1-[1-[5-(2-methylcyclopropyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799633
1-[1-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine
CID 102799650
N-methyl-1-[1-[5-(methylsulfonylmethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799695
[1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102800011

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(5-bromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[5-(5-bromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine (CID 102799591) is 1-[1-[5-(5-bromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[5-(5-bromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[5-(5-bromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine is CNCC1CCCN(c2n[nH]c(-c3ccc(Br)s3)n2)C1.
What is the InChIKey of 1-[1-[5-(5-bromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine?
The InChIKey is CQCQABTZJPQCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5S/c1-15-7-9-3-2-6-19(8-9)13-16-12(17-18-13)10-4-5-11(14)20-10/h4-5,9,15H,2-3,6-8H2,1H3,(H,16,17,18).
What are the key properties of 1-[1-[5-(5-bromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine?
1-[1-[5-(5-bromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine has a molecular weight of 356.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(5-bromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 102799591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).