1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4-thiophen-2-yltetrazol-5-one

C14H17N8OS+ — CID 9232367

IUPAC1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4-thiophen-2-yltetrazol-5-one
SMILESO=c1n(C[NH+]2CCN(c3ncccn3)CC2)nnn1-c1cccs1
InChIInChI=1S/C14H16N8OS/c23-14-21(17-18-22(14)12-3-1-10-24-12)11-19-6-8-20(9-7-19)13-15-4-2-5-16-13/h1-5,10H,6-9,11H2/p+1
InChIKeyJMEWUPSFDDJBGS-UHFFFAOYSA-O
MW345.41 g/mol
LogP-1.36
Rot. Bonds4

About 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4-thiophen-2-yltetrazol-5-one

1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4-thiophen-2-yltetrazol-5-one (PubChem CID 9232367) has the molecular formula C14H17N8OS+ and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4-thiophen-2-yltetrazol-5-one.

Molecular Properties

Compound Name1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4-thiophen-2-yltetrazol-5-one
PubChem CID9232367
Molecular FormulaC14H17N8OS+
Molecular Weight345.41 g/mol
Exact Mass345.12
IUPAC Name1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4-thiophen-2-yltetrazol-5-one
SMILESO=c1n(C[NH+]2CCN(c3ncccn3)CC2)nnn1-c1cccs1
InChIInChI=1S/C14H16N8OS/c23-14-21(17-18-22(14)12-3-1-10-24-12)11-19-6-8-20(9-7-19)13-15-4-2-5-16-13/h1-5,10H,6-9,11H2/p+1
InChIKeyJMEWUPSFDDJBGS-UHFFFAOYSA-O
XLogP-1.36
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4-thiophen-2-yltetrazol-5-one with MolForge

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Related Compounds

(3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7480071
1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]cinnolin-4-one
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N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 7874412
2-[4-[(3-methylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 6936919
1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-yltetrazol-5-one
CID 17454122
2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 41401781
1-[3-(2,5-dimethylphenoxy)propyl]-4-thiophen-2-yltetrazol-5-one
CID 33110444
N-[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)ethyl]-2-thiophen-2-ylacetamide
CID 95801873
1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-thiophen-2-yltetrazol-5-one
CID 56796159
2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
CID 24599967
(4-fluorophenyl)methyl-methyl-[(5-oxo-4-thiophen-2-yltetrazol-1-yl)methyl]azanium
CID 9241476
N-(2,3-dihydro-1H-inden-1-yl)-2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4-thiophen-2-yltetrazol-5-one?
The IUPAC name of 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4-thiophen-2-yltetrazol-5-one (CID 9232367) is 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4-thiophen-2-yltetrazol-5-one.
What is the SMILES notation for 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4-thiophen-2-yltetrazol-5-one?
The canonical SMILES for 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4-thiophen-2-yltetrazol-5-one is O=c1n(C[NH+]2CCN(c3ncccn3)CC2)nnn1-c1cccs1.
What is the InChIKey of 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4-thiophen-2-yltetrazol-5-one?
The InChIKey is JMEWUPSFDDJBGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16N8OS/c23-14-21(17-18-22(14)12-3-1-10-24-12)11-19-6-8-20(9-7-19)13-15-4-2-5-16-13/h1-5,10H,6-9,11H2/p+1.
What are the key properties of 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4-thiophen-2-yltetrazol-5-one?
1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4-thiophen-2-yltetrazol-5-one has a molecular weight of 345.41 g/mol, XLogP of -1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-4-thiophen-2-yltetrazol-5-one is sourced from PubChem (CID 9232367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).