8-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene

C18H26N6 — CID 128507748

IUPAC8-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESCn1nccc1C1=CC2CCC(C1)N2Cc1nc(C(C)(C)C)n[nH]1
InChIInChI=1S/C18H26N6/c1-18(2,3)17-20-16(21-22-17)11-24-13-5-6-14(24)10-12(9-13)15-7-8-19-23(15)4/h7-9,13-14H,5-6,10-11H2,1-4H3,(H,20,21,22)
InChIKeyMRDKIYNIYDJMIE-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.66
Rot. Bonds3

About 8-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene

8-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 128507748) has the molecular formula C18H26N6 and a molecular weight of 326.45 g/mol. Its IUPAC name is 8-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID128507748
Molecular FormulaC18H26N6
Molecular Weight326.45 g/mol
Exact Mass326.22
IUPAC Name8-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESCn1nccc1C1=CC2CCC(C1)N2Cc1nc(C(C)(C)C)n[nH]1
InChIInChI=1S/C18H26N6/c1-18(2,3)17-20-16(21-22-17)11-24-13-5-6-14(24)10-12(9-13)15-7-8-19-23(15)4/h7-9,13-14H,5-6,10-11H2,1-4H3,(H,20,21,22)
InChIKeyMRDKIYNIYDJMIE-UHFFFAOYSA-N
XLogP2.66
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene (CID 128507748) is 8-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene is Cn1nccc1C1=CC2CCC(C1)N2Cc1nc(C(C)(C)C)n[nH]1.
What is the InChIKey of 8-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is MRDKIYNIYDJMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6/c1-18(2,3)17-20-16(21-22-17)11-24-13-5-6-14(24)10-12(9-13)15-7-8-19-23(15)4/h7-9,13-14H,5-6,10-11H2,1-4H3,(H,20,21,22).
What are the key properties of 8-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene?
8-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 326.45 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methyl]-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 128507748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).