1-phenyltetrazole-5-thiolate;piperidin-1-ium

C12H17N5S — CID 18526595

IUPAC1-phenyltetrazole-5-thiolate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.[S-]c1nnnn1-c1ccccc1
InChIInChI=1S/C7H6N4S.C5H11N/c12-7-8-9-10-11(7)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h1-5H,(H,8,10,12);6H,1-5H2
InChIKeyIOVHGUHIRPDRNQ-UHFFFAOYSA-N
MW263.37 g/mol
LogP0.30
Rot. Bonds1

About 1-phenyltetrazole-5-thiolate;piperidin-1-ium

1-phenyltetrazole-5-thiolate;piperidin-1-ium (PubChem CID 18526595) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-phenyltetrazole-5-thiolate;piperidin-1-ium.

Molecular Properties

Compound Name1-phenyltetrazole-5-thiolate;piperidin-1-ium
PubChem CID18526595
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC Name1-phenyltetrazole-5-thiolate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.[S-]c1nnnn1-c1ccccc1
InChIInChI=1S/C7H6N4S.C5H11N/c12-7-8-9-10-11(7)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h1-5H,(H,8,10,12);6H,1-5H2
InChIKeyIOVHGUHIRPDRNQ-UHFFFAOYSA-N
XLogP0.30
TPSA60.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

azanium 1-phenyltetrazole-5-thiolate
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CID 101040268
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1-phenyl-5-[(1-phenyltetrazol-5-yl)methyl]tetrazole
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1-methyl-5-(1-phenyltetrazol-5-yl)tetrazole
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Frequently Asked Questions

What is the IUPAC name of 1-phenyltetrazole-5-thiolate;piperidin-1-ium?
The IUPAC name of 1-phenyltetrazole-5-thiolate;piperidin-1-ium (CID 18526595) is 1-phenyltetrazole-5-thiolate;piperidin-1-ium.
What is the SMILES notation for 1-phenyltetrazole-5-thiolate;piperidin-1-ium?
The canonical SMILES for 1-phenyltetrazole-5-thiolate;piperidin-1-ium is C1CC[NH2+]CC1.[S-]c1nnnn1-c1ccccc1.
What is the InChIKey of 1-phenyltetrazole-5-thiolate;piperidin-1-ium?
The InChIKey is IOVHGUHIRPDRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4S.C5H11N/c12-7-8-9-10-11(7)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h1-5H,(H,8,10,12);6H,1-5H2.
What are the key properties of 1-phenyltetrazole-5-thiolate;piperidin-1-ium?
1-phenyltetrazole-5-thiolate;piperidin-1-ium has a molecular weight of 263.37 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyltetrazole-5-thiolate;piperidin-1-ium is sourced from PubChem (CID 18526595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).