4-methyl-7-propan-2-yl-2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene

C12H19N3 — CID 91210682

IUPAC4-methyl-7-propan-2-yl-2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene
SMILESCc1nc2n(n1)C1CCC2(C(C)C)CC1
InChIInChI=1S/C12H19N3/c1-8(2)12-6-4-10(5-7-12)15-11(12)13-9(3)14-15/h8,10H,4-7H2,1-3H3
InChIKeyJRHMAIXIWQLAAE-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.61
Rot. Bonds1

About 4-methyl-7-propan-2-yl-2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene

4-methyl-7-propan-2-yl-2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene (PubChem CID 91210682) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is 4-methyl-7-propan-2-yl-2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene.

Molecular Properties

Compound Name4-methyl-7-propan-2-yl-2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene
PubChem CID91210682
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Name4-methyl-7-propan-2-yl-2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene
SMILESCc1nc2n(n1)C1CCC2(C(C)C)CC1
InChIInChI=1S/C12H19N3/c1-8(2)12-6-4-10(5-7-12)15-11(12)13-9(3)14-15/h8,10H,4-7H2,1-3H3
InChIKeyJRHMAIXIWQLAAE-UHFFFAOYSA-N
XLogP2.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-propan-2-yl-2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene?
The IUPAC name of 4-methyl-7-propan-2-yl-2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene (CID 91210682) is 4-methyl-7-propan-2-yl-2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene.
What is the SMILES notation for 4-methyl-7-propan-2-yl-2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene?
The canonical SMILES for 4-methyl-7-propan-2-yl-2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene is Cc1nc2n(n1)C1CCC2(C(C)C)CC1.
What is the InChIKey of 4-methyl-7-propan-2-yl-2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene?
The InChIKey is JRHMAIXIWQLAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-8(2)12-6-4-10(5-7-12)15-11(12)13-9(3)14-15/h8,10H,4-7H2,1-3H3.
What are the key properties of 4-methyl-7-propan-2-yl-2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene?
4-methyl-7-propan-2-yl-2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene has a molecular weight of 205.30 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-propan-2-yl-2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5-diene is sourced from PubChem (CID 91210682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).