1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2H-triazol-4-ylsulfanyl)ethanone

C12H15N7OS — CID 86778980

IUPAC1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2H-triazol-4-ylsulfanyl)ethanone
SMILESO=C(CSc1cn[nH]n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H15N7OS/c20-11(9-21-10-8-15-17-16-10)18-4-6-19(7-5-18)12-13-2-1-3-14-12/h1-3,8H,4-7,9H2,(H,15,16,17)
InChIKeyQPVKLMUKYRLLHP-UHFFFAOYSA-N
MW305.37 g/mol
LogP0.04
Rot. Bonds4

About 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2H-triazol-4-ylsulfanyl)ethanone

1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2H-triazol-4-ylsulfanyl)ethanone (PubChem CID 86778980) has the molecular formula C12H15N7OS and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2H-triazol-4-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2H-triazol-4-ylsulfanyl)ethanone
PubChem CID86778980
Molecular FormulaC12H15N7OS
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2H-triazol-4-ylsulfanyl)ethanone
SMILESO=C(CSc1cn[nH]n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H15N7OS/c20-11(9-21-10-8-15-17-16-10)18-4-6-19(7-5-18)12-13-2-1-3-14-12/h1-3,8H,4-7,9H2,(H,15,16,17)
InChIKeyQPVKLMUKYRLLHP-UHFFFAOYSA-N
XLogP0.04
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2H-triazol-4-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2H-triazol-4-ylsulfanyl)ethanone (CID 86778980) is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2H-triazol-4-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2H-triazol-4-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2H-triazol-4-ylsulfanyl)ethanone is O=C(CSc1cn[nH]n1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2H-triazol-4-ylsulfanyl)ethanone?
The InChIKey is QPVKLMUKYRLLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7OS/c20-11(9-21-10-8-15-17-16-10)18-4-6-19(7-5-18)12-13-2-1-3-14-12/h1-3,8H,4-7,9H2,(H,15,16,17).
What are the key properties of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2H-triazol-4-ylsulfanyl)ethanone?
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2H-triazol-4-ylsulfanyl)ethanone has a molecular weight of 305.37 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2H-triazol-4-ylsulfanyl)ethanone is sourced from PubChem (CID 86778980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).