(6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene

C16H24N4 — CID 164629944

IUPAC(6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene
SMILESCn1c(C2CC2)nnc1N1CCC[C@]2(CC=CCC2)C1
InChIInChI=1S/C16H24N4/c1-19-14(13-6-7-13)17-18-15(19)20-11-5-10-16(12-20)8-3-2-4-9-16/h2-3,13H,4-12H2,1H3/t16-/m1/s1
InChIKeyBLRYVSLBWUZCHS-MRXNPFEDSA-N
MW272.40 g/mol
LogP3.02
Rot. Bonds2

About (6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene

(6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene (PubChem CID 164629944) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is (6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene.

Molecular Properties

Compound Name(6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene
PubChem CID164629944
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name(6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene
SMILESCn1c(C2CC2)nnc1N1CCC[C@]2(CC=CCC2)C1
InChIInChI=1S/C16H24N4/c1-19-14(13-6-7-13)17-18-15(19)20-11-5-10-16(12-20)8-3-2-4-9-16/h2-3,13H,4-12H2,1H3/t16-/m1/s1
InChIKeyBLRYVSLBWUZCHS-MRXNPFEDSA-N
XLogP3.02
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene?
The IUPAC name of (6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene (CID 164629944) is (6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene.
What is the SMILES notation for (6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene?
The canonical SMILES for (6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene is Cn1c(C2CC2)nnc1N1CCC[C@]2(CC=CCC2)C1.
What is the InChIKey of (6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene?
The InChIKey is BLRYVSLBWUZCHS-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H24N4/c1-19-14(13-6-7-13)17-18-15(19)20-11-5-10-16(12-20)8-3-2-4-9-16/h2-3,13H,4-12H2,1H3/t16-/m1/s1.
What are the key properties of (6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene?
(6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene has a molecular weight of 272.40 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene is sourced from PubChem (CID 164629944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).