5-(1,2,3,4,5,6-hexahydroinden-3a-yl)-1H-1,2,4-triazole

C11H15N3 — CID 118342608

IUPAC5-(1,2,3,4,5,6-hexahydroinden-3a-yl)-1H-1,2,4-triazole
SMILESC1=C2CCCC2(c2ncn[nH]2)CCC1
InChIInChI=1S/C11H15N3/c1-2-6-11(10-12-8-13-14-10)7-3-5-9(11)4-1/h4,8H,1-3,5-7H2,(H,12,13,14)
InChIKeyRJZRVUBFOBSOGX-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.34
Rot. Bonds1

About 5-(1,2,3,4,5,6-hexahydroinden-3a-yl)-1H-1,2,4-triazole

5-(1,2,3,4,5,6-hexahydroinden-3a-yl)-1H-1,2,4-triazole (PubChem CID 118342608) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 5-(1,2,3,4,5,6-hexahydroinden-3a-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(1,2,3,4,5,6-hexahydroinden-3a-yl)-1H-1,2,4-triazole
PubChem CID118342608
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name5-(1,2,3,4,5,6-hexahydroinden-3a-yl)-1H-1,2,4-triazole
SMILESC1=C2CCCC2(c2ncn[nH]2)CCC1
InChIInChI=1S/C11H15N3/c1-2-6-11(10-12-8-13-14-10)7-3-5-9(11)4-1/h4,8H,1-3,5-7H2,(H,12,13,14)
InChIKeyRJZRVUBFOBSOGX-UHFFFAOYSA-N
XLogP2.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2,3,4,5,6-hexahydroinden-3a-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-(1,2,3,4,5,6-hexahydroinden-3a-yl)-1H-1,2,4-triazole (CID 118342608) is 5-(1,2,3,4,5,6-hexahydroinden-3a-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(1,2,3,4,5,6-hexahydroinden-3a-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(1,2,3,4,5,6-hexahydroinden-3a-yl)-1H-1,2,4-triazole is C1=C2CCCC2(c2ncn[nH]2)CCC1.
What is the InChIKey of 5-(1,2,3,4,5,6-hexahydroinden-3a-yl)-1H-1,2,4-triazole?
The InChIKey is RJZRVUBFOBSOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3/c1-2-6-11(10-12-8-13-14-10)7-3-5-9(11)4-1/h4,8H,1-3,5-7H2,(H,12,13,14).
What are the key properties of 5-(1,2,3,4,5,6-hexahydroinden-3a-yl)-1H-1,2,4-triazole?
5-(1,2,3,4,5,6-hexahydroinden-3a-yl)-1H-1,2,4-triazole has a molecular weight of 189.26 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3,4,5,6-hexahydroinden-3a-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 118342608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).