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

C9H16N6OS — CID 7743192

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSc2nncn2N)CC1
InChIInChI=1S/C9H16N6OS/c1-13-2-4-14(5-3-13)8(16)6-17-9-12-11-7-15(9)10/h7H,2-6,10H2,1H3
InChIKeyZQOKNPIPQLVJHJ-UHFFFAOYSA-N
MW256.33 g/mol
LogP-1.14
Rot. Bonds3

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

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 7743192) has the molecular formula C9H16N6OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID7743192
Molecular FormulaC9H16N6OS
Molecular Weight256.33 g/mol
Exact Mass256.11
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CSc2nncn2N)CC1
InChIInChI=1S/C9H16N6OS/c1-13-2-4-14(5-3-13)8(16)6-17-9-12-11-7-15(9)10/h7H,2-6,10H2,1H3
InChIKeyZQOKNPIPQLVJHJ-UHFFFAOYSA-N
XLogP-1.14
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone (CID 7743192) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CSc2nncn2N)CC1.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is ZQOKNPIPQLVJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6OS/c1-13-2-4-14(5-3-13)8(16)6-17-9-12-11-7-15(9)10/h7H,2-6,10H2,1H3.
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 256.33 g/mol, XLogP of -1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 7743192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).