3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperazin-1-ylpropan-1-one

C10H18N6OS — CID 62545046

IUPAC3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperazin-1-ylpropan-1-one
SMILESCn1c(N)nnc1SCCC(=O)N1CCNCC1
InChIInChI=1S/C10H18N6OS/c1-15-9(11)13-14-10(15)18-7-2-8(17)16-5-3-12-4-6-16/h12H,2-7H2,1H3,(H2,11,13)
InChIKeyATZHBTPHQPOCTC-UHFFFAOYSA-N
MW270.36 g/mol
LogP-0.69
Rot. Bonds4

About 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperazin-1-ylpropan-1-one

3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperazin-1-ylpropan-1-one (PubChem CID 62545046) has the molecular formula C10H18N6OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperazin-1-ylpropan-1-one
PubChem CID62545046
Molecular FormulaC10H18N6OS
Molecular Weight270.36 g/mol
Exact Mass270.13
IUPAC Name3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperazin-1-ylpropan-1-one
SMILESCn1c(N)nnc1SCCC(=O)N1CCNCC1
InChIInChI=1S/C10H18N6OS/c1-15-9(11)13-14-10(15)18-7-2-8(17)16-5-3-12-4-6-16/h12H,2-7H2,1H3,(H2,11,13)
InChIKeyATZHBTPHQPOCTC-UHFFFAOYSA-N
XLogP-0.69
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperazin-1-ylpropan-1-one (CID 62545046) is 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperazin-1-ylpropan-1-one is Cn1c(N)nnc1SCCC(=O)N1CCNCC1.
What is the InChIKey of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperazin-1-ylpropan-1-one?
The InChIKey is ATZHBTPHQPOCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N6OS/c1-15-9(11)13-14-10(15)18-7-2-8(17)16-5-3-12-4-6-16/h12H,2-7H2,1H3,(H2,11,13).
What are the key properties of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperazin-1-ylpropan-1-one?
3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperazin-1-ylpropan-1-one has a molecular weight of 270.36 g/mol, XLogP of -0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 62545046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).