2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone

C12H22N6OS — CID 63313443

IUPAC2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCn1c(CN)nnc1SCC(=O)N1CCN(C)CC1
InChIInChI=1S/C12H22N6OS/c1-3-18-10(8-13)14-15-12(18)20-9-11(19)17-6-4-16(2)5-7-17/h3-9,13H2,1-2H3
InChIKeyHKOYIOAFKKBOGI-UHFFFAOYSA-N
MW298.42 g/mol
LogP-0.38
Rot. Bonds5

About 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone

2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 63313443) has the molecular formula C12H22N6OS and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID63313443
Molecular FormulaC12H22N6OS
Molecular Weight298.42 g/mol
Exact Mass298.16
IUPAC Name2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCn1c(CN)nnc1SCC(=O)N1CCN(C)CC1
InChIInChI=1S/C12H22N6OS/c1-3-18-10(8-13)14-15-12(18)20-9-11(19)17-6-4-16(2)5-7-17/h3-9,13H2,1-2H3
InChIKeyHKOYIOAFKKBOGI-UHFFFAOYSA-N
XLogP-0.38
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 7743199
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 63313356
4-amino-6-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one
CID 39757582
[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313191
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 7743203
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 7743205
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 63313362
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 55204676
1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 7681794
2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 65294799
[4-ethyl-5-(2-fluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 80695220
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 40546851

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 63313443) is 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone is CCn1c(CN)nnc1SCC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is HKOYIOAFKKBOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6OS/c1-3-18-10(8-13)14-15-12(18)20-9-11(19)17-6-4-16(2)5-7-17/h3-9,13H2,1-2H3.
What are the key properties of 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 298.42 g/mol, XLogP of -0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 63313443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).