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

C12H22N6OS — CID 7743203

IUPAC2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(C)c1nnc(SCC(=O)N2CCN(C)CC2)n1N
InChIInChI=1S/C12H22N6OS/c1-9(2)11-14-15-12(18(11)13)20-8-10(19)17-6-4-16(3)5-7-17/h9H,4-8,13H2,1-3H3
InChIKeyUNTNUNVFGMDMDQ-UHFFFAOYSA-N
MW298.42 g/mol
LogP-0.02
Rot. Bonds4

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

2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 7743203) has the molecular formula C12H22N6OS and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID7743203
Molecular FormulaC12H22N6OS
Molecular Weight298.42 g/mol
Exact Mass298.16
IUPAC Name2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(C)c1nnc(SCC(=O)N2CCN(C)CC2)n1N
InChIInChI=1S/C12H22N6OS/c1-9(2)11-14-15-12(18(11)13)20-8-10(19)17-6-4-16(3)5-7-17/h9H,4-8,13H2,1-3H3
InChIKeyUNTNUNVFGMDMDQ-UHFFFAOYSA-N
XLogP-0.02
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-amino-6-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one
CID 39757582
2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 7743199
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]-1-(4-methylpiperazin-1-yl)ethanone
CID 63313443
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 40546851
2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 124718788
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 7746408
1-(4-acetylpiperazin-1-yl)-2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 61468039
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 39757920
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 44654356
1-(4-methylpiperazin-1-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112779111
1-(4-methyl-1,4-diazepan-1-yl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78845554

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 7743203) is 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone is CC(C)c1nnc(SCC(=O)N2CCN(C)CC2)n1N.
What is the InChIKey of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is UNTNUNVFGMDMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6OS/c1-9(2)11-14-15-12(18(11)13)20-8-10(19)17-6-4-16(3)5-7-17/h9H,4-8,13H2,1-3H3.
What are the key properties of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 298.42 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 7743203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).