7-methyl-3-(2-phenylethyl)-1,2,6-triazabicyclo[3.2.0]hepta-2,4-diene

C13H15N3 — CID 144735652

IUPAC7-methyl-3-(2-phenylethyl)-1,2,6-triazabicyclo[3.2.0]hepta-2,4-diene
SMILESCC1Nc2cc(CCc3ccccc3)nn21
InChIInChI=1S/C13H15N3/c1-10-14-13-9-12(15-16(10)13)8-7-11-5-3-2-4-6-11/h2-6,9-10,14H,7-8H2,1H3
InChIKeyWQECKBRHTDDVCW-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.61
Rot. Bonds3

About 7-methyl-3-(2-phenylethyl)-1,2,6-triazabicyclo[3.2.0]hepta-2,4-diene

7-methyl-3-(2-phenylethyl)-1,2,6-triazabicyclo[3.2.0]hepta-2,4-diene (PubChem CID 144735652) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 7-methyl-3-(2-phenylethyl)-1,2,6-triazabicyclo[3.2.0]hepta-2,4-diene.

Molecular Properties

Compound Name7-methyl-3-(2-phenylethyl)-1,2,6-triazabicyclo[3.2.0]hepta-2,4-diene
PubChem CID144735652
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name7-methyl-3-(2-phenylethyl)-1,2,6-triazabicyclo[3.2.0]hepta-2,4-diene
SMILESCC1Nc2cc(CCc3ccccc3)nn21
InChIInChI=1S/C13H15N3/c1-10-14-13-9-12(15-16(10)13)8-7-11-5-3-2-4-6-11/h2-6,9-10,14H,7-8H2,1H3
InChIKeyWQECKBRHTDDVCW-UHFFFAOYSA-N
XLogP2.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(2-phenylethyl)-1,2,6-triazabicyclo[3.2.0]hepta-2,4-diene?
The IUPAC name of 7-methyl-3-(2-phenylethyl)-1,2,6-triazabicyclo[3.2.0]hepta-2,4-diene (CID 144735652) is 7-methyl-3-(2-phenylethyl)-1,2,6-triazabicyclo[3.2.0]hepta-2,4-diene.
What is the SMILES notation for 7-methyl-3-(2-phenylethyl)-1,2,6-triazabicyclo[3.2.0]hepta-2,4-diene?
The canonical SMILES for 7-methyl-3-(2-phenylethyl)-1,2,6-triazabicyclo[3.2.0]hepta-2,4-diene is CC1Nc2cc(CCc3ccccc3)nn21.
What is the InChIKey of 7-methyl-3-(2-phenylethyl)-1,2,6-triazabicyclo[3.2.0]hepta-2,4-diene?
The InChIKey is WQECKBRHTDDVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-10-14-13-9-12(15-16(10)13)8-7-11-5-3-2-4-6-11/h2-6,9-10,14H,7-8H2,1H3.
What are the key properties of 7-methyl-3-(2-phenylethyl)-1,2,6-triazabicyclo[3.2.0]hepta-2,4-diene?
7-methyl-3-(2-phenylethyl)-1,2,6-triazabicyclo[3.2.0]hepta-2,4-diene has a molecular weight of 213.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(2-phenylethyl)-1,2,6-triazabicyclo[3.2.0]hepta-2,4-diene is sourced from PubChem (CID 144735652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).