2-[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]ethanethial

C5H6N8S — CID 19860517

IUPAC2-[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]ethanethial
SMILESS=CCc1nnnn1Cc1nn[nH]n1
InChIInChI=1S/C5H6N8S/c14-2-1-5-8-11-12-13(5)3-4-6-9-10-7-4/h2H,1,3H2,(H,6,7,9,10)
InChIKeyINBUXTPPHFLYSU-UHFFFAOYSA-N
MW210.23 g/mol
LogP-1.22
Rot. Bonds4

About 2-[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]ethanethial

2-[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]ethanethial (PubChem CID 19860517) has the molecular formula C5H6N8S and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]ethanethial.

Molecular Properties

Compound Name2-[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]ethanethial
PubChem CID19860517
Molecular FormulaC5H6N8S
Molecular Weight210.23 g/mol
Exact Mass210.04
IUPAC Name2-[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]ethanethial
SMILESS=CCc1nnnn1Cc1nn[nH]n1
InChIInChI=1S/C5H6N8S/c14-2-1-5-8-11-12-13(5)3-4-6-9-10-7-4/h2H,1,3H2,(H,6,7,9,10)
InChIKeyINBUXTPPHFLYSU-UHFFFAOYSA-N
XLogP-1.22
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]ethanethial?
The IUPAC name of 2-[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]ethanethial (CID 19860517) is 2-[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]ethanethial.
What is the SMILES notation for 2-[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]ethanethial?
The canonical SMILES for 2-[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]ethanethial is S=CCc1nnnn1Cc1nn[nH]n1.
What is the InChIKey of 2-[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]ethanethial?
The InChIKey is INBUXTPPHFLYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N8S/c14-2-1-5-8-11-12-13(5)3-4-6-9-10-7-4/h2H,1,3H2,(H,6,7,9,10).
What are the key properties of 2-[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]ethanethial?
2-[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]ethanethial has a molecular weight of 210.23 g/mol, XLogP of -1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2H-tetrazol-5-ylmethyl)tetrazol-5-yl]ethanethial is sourced from PubChem (CID 19860517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).