[5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine

C11H14BrN5S — CID 113454338

IUPAC[5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1cncc(Br)c1
InChIInChI=1S/C11H14BrN5S/c1-2-17-10(4-13)15-16-11(17)18-7-8-3-9(12)6-14-5-8/h3,5-6H,2,4,7,13H2,1H3
InChIKeyWKTZCEQPUKHOGF-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.21
Rot. Bonds5

About [5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine

[5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 113454338) has the molecular formula C11H14BrN5S and a molecular weight of 328.24 g/mol. Its IUPAC name is [5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
PubChem CID113454338
Molecular FormulaC11H14BrN5S
Molecular Weight328.24 g/mol
Exact Mass327.02
IUPAC Name[5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCc1cncc(Br)c1
InChIInChI=1S/C11H14BrN5S/c1-2-17-10(4-13)15-16-11(17)18-7-8-3-9(12)6-14-5-8/h3,5-6H,2,4,7,13H2,1H3
InChIKeyWKTZCEQPUKHOGF-UHFFFAOYSA-N
XLogP2.21
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 104797951
[5-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313638
[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313629
[5-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 79256281
[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 65322970
[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313774
[4-ethyl-5-(2-fluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 80695220
[5-[(1-ethylpyrazol-4-yl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 55205251
[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine
CID 113455924
[4-ethyl-5-(1,2-oxazol-5-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313232
[5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315095
5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 63313944

Frequently Asked Questions

What is the IUPAC name of [5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine (CID 113454338) is [5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCc1cncc(Br)c1.
What is the InChIKey of [5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is WKTZCEQPUKHOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5S/c1-2-17-10(4-13)15-16-11(17)18-7-8-3-9(12)6-14-5-8/h3,5-6H,2,4,7,13H2,1H3.
What are the key properties of [5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine?
[5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 328.24 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 113454338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).