[1-[5-(5-bromo-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine

C14H20BrN5S — CID 102800873

IUPAC[1-[5-(5-bromo-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine
SMILESCc1cc(-c2nc(N3CCC(C)(CN)CC3)n[nH]2)sc1Br
InChIInChI=1S/C14H20BrN5S/c1-9-7-10(21-11(9)15)12-17-13(19-18-12)20-5-3-14(2,8-16)4-6-20/h7H,3-6,8,16H2,1-2H3,(H,17,18,19)
InChIKeyIJVKJAVDUWBNTE-UHFFFAOYSA-N
MW370.32 g/mol
LogP3.17
Rot. Bonds3

About [1-[5-(5-bromo-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine

[1-[5-(5-bromo-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine (PubChem CID 102800873) has the molecular formula C14H20BrN5S and a molecular weight of 370.32 g/mol. Its IUPAC name is [1-[5-(5-bromo-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[5-(5-bromo-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine
PubChem CID102800873
Molecular FormulaC14H20BrN5S
Molecular Weight370.32 g/mol
Exact Mass369.06
IUPAC Name[1-[5-(5-bromo-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine
SMILESCc1cc(-c2nc(N3CCC(C)(CN)CC3)n[nH]2)sc1Br
InChIInChI=1S/C14H20BrN5S/c1-9-7-10(21-11(9)15)12-17-13(19-18-12)20-5-3-14(2,8-16)4-6-20/h7H,3-6,8,16H2,1-2H3,(H,17,18,19)
InChIKeyIJVKJAVDUWBNTE-UHFFFAOYSA-N
XLogP3.17
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-methyl-1-[5-(1,3-thiazol-4-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800824
[4-methyl-1-[5-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800830
[3-methyl-1-[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799486
[1-[5-(4-ethylthiadiazol-5-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine
CID 136836621
[1-[5-(3-chloro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine
CID 102800974
[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-4-methylpiperidin-4-yl]methanamine
CID 102800850
[4-methyl-1-[5-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800983
[1-(5-hexyl-1H-1,2,4-triazol-3-yl)-4-methylpiperidin-4-yl]methanamine
CID 102800942
[3-methyl-1-[5-(5-methyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799440
1-[5-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794364
[4-methyl-1-[5-(oxan-4-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800962
[3-methyl-1-[5-(3-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799542

Frequently Asked Questions

What is the IUPAC name of [1-[5-(5-bromo-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine?
The IUPAC name of [1-[5-(5-bromo-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine (CID 102800873) is [1-[5-(5-bromo-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine.
What is the SMILES notation for [1-[5-(5-bromo-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine?
The canonical SMILES for [1-[5-(5-bromo-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine is Cc1cc(-c2nc(N3CCC(C)(CN)CC3)n[nH]2)sc1Br.
What is the InChIKey of [1-[5-(5-bromo-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine?
The InChIKey is IJVKJAVDUWBNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN5S/c1-9-7-10(21-11(9)15)12-17-13(19-18-12)20-5-3-14(2,8-16)4-6-20/h7H,3-6,8,16H2,1-2H3,(H,17,18,19).
What are the key properties of [1-[5-(5-bromo-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine?
[1-[5-(5-bromo-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine has a molecular weight of 370.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(5-bromo-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine is sourced from PubChem (CID 102800873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).