6-(2-prop-2-ynyltetrazol-5-yl)-1,2,3,6-tetrahydropyridine

C9H11N5 — CID 19612519

IUPAC6-(2-prop-2-ynyltetrazol-5-yl)-1,2,3,6-tetrahydropyridine
SMILESC#CCn1nnc(C2C=CCCN2)n1
InChIInChI=1S/C9H11N5/c1-2-7-14-12-9(11-13-14)8-5-3-4-6-10-8/h1,3,5,8,10H,4,6-7H2
InChIKeyJFWXWQLFMLVNRH-UHFFFAOYSA-N
MW189.22 g/mol
LogP-0.10
Rot. Bonds2

About 6-(2-prop-2-ynyltetrazol-5-yl)-1,2,3,6-tetrahydropyridine

6-(2-prop-2-ynyltetrazol-5-yl)-1,2,3,6-tetrahydropyridine (PubChem CID 19612519) has the molecular formula C9H11N5 and a molecular weight of 189.22 g/mol. Its IUPAC name is 6-(2-prop-2-ynyltetrazol-5-yl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name6-(2-prop-2-ynyltetrazol-5-yl)-1,2,3,6-tetrahydropyridine
PubChem CID19612519
Molecular FormulaC9H11N5
Molecular Weight189.22 g/mol
Exact Mass189.10
IUPAC Name6-(2-prop-2-ynyltetrazol-5-yl)-1,2,3,6-tetrahydropyridine
SMILESC#CCn1nnc(C2C=CCCN2)n1
InChIInChI=1S/C9H11N5/c1-2-7-14-12-9(11-13-14)8-5-3-4-6-10-8/h1,3,5,8,10H,4,6-7H2
InChIKeyJFWXWQLFMLVNRH-UHFFFAOYSA-N
XLogP-0.10
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-prop-2-ynyltetrazol-5-yl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 6-(2-prop-2-ynyltetrazol-5-yl)-1,2,3,6-tetrahydropyridine (CID 19612519) is 6-(2-prop-2-ynyltetrazol-5-yl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 6-(2-prop-2-ynyltetrazol-5-yl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 6-(2-prop-2-ynyltetrazol-5-yl)-1,2,3,6-tetrahydropyridine is C#CCn1nnc(C2C=CCCN2)n1.
What is the InChIKey of 6-(2-prop-2-ynyltetrazol-5-yl)-1,2,3,6-tetrahydropyridine?
The InChIKey is JFWXWQLFMLVNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5/c1-2-7-14-12-9(11-13-14)8-5-3-4-6-10-8/h1,3,5,8,10H,4,6-7H2.
What are the key properties of 6-(2-prop-2-ynyltetrazol-5-yl)-1,2,3,6-tetrahydropyridine?
6-(2-prop-2-ynyltetrazol-5-yl)-1,2,3,6-tetrahydropyridine has a molecular weight of 189.22 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-prop-2-ynyltetrazol-5-yl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 19612519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).