3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane

C11H18N4 — CID 115278690

IUPAC3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane
SMILESCn1ncnc1CC1CC2CCC(C1)N2
InChIInChI=1S/C11H18N4/c1-15-11(12-7-13-15)6-8-4-9-2-3-10(5-8)14-9/h7-10,14H,2-6H2,1H3
InChIKeySAVFFSZZCCTCNP-UHFFFAOYSA-N
MW206.29 g/mol
LogP0.89
Rot. Bonds2

About 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane

3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane (PubChem CID 115278690) has the molecular formula C11H18N4 and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane
PubChem CID115278690
Molecular FormulaC11H18N4
Molecular Weight206.29 g/mol
Exact Mass206.15
IUPAC Name3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane
SMILESCn1ncnc1CC1CC2CCC(C1)N2
InChIInChI=1S/C11H18N4/c1-15-11(12-7-13-15)6-8-4-9-2-3-10(5-8)14-9/h7-10,14H,2-6H2,1H3
InChIKeySAVFFSZZCCTCNP-UHFFFAOYSA-N
XLogP0.89
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane (CID 115278690) is 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane is Cn1ncnc1CC1CC2CCC(C1)N2.
What is the InChIKey of 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is SAVFFSZZCCTCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4/c1-15-11(12-7-13-15)6-8-4-9-2-3-10(5-8)14-9/h7-10,14H,2-6H2,1H3.
What are the key properties of 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane?
3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 206.29 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 115278690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).