2-[(6S)-1-bicyclo[4.1.0]hepta-2,4-dienyl]-1,3,5-triazine

C10H9N3 — CID 167122054

IUPAC2-[(6S)-1-bicyclo[4.1.0]hepta-2,4-dienyl]-1,3,5-triazine
SMILESC1=C[C@@H]2CC2(c2ncncn2)C=C1
InChIInChI=1S/C10H9N3/c1-2-4-10(5-8(10)3-1)9-12-6-11-7-13-9/h1-4,6-8H,5H2/t8-,10?/m1/s1
InChIKeyDLCOZEQCCLNIJW-HNHGDDPOSA-N
MW171.20 g/mol
LogP1.26
Rot. Bonds1

About 2-[(6S)-1-bicyclo[4.1.0]hepta-2,4-dienyl]-1,3,5-triazine

2-[(6S)-1-bicyclo[4.1.0]hepta-2,4-dienyl]-1,3,5-triazine (PubChem CID 167122054) has the molecular formula C10H9N3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-[(6S)-1-bicyclo[4.1.0]hepta-2,4-dienyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[(6S)-1-bicyclo[4.1.0]hepta-2,4-dienyl]-1,3,5-triazine
PubChem CID167122054
Molecular FormulaC10H9N3
Molecular Weight171.20 g/mol
Exact Mass171.08
IUPAC Name2-[(6S)-1-bicyclo[4.1.0]hepta-2,4-dienyl]-1,3,5-triazine
SMILESC1=C[C@@H]2CC2(c2ncncn2)C=C1
InChIInChI=1S/C10H9N3/c1-2-4-10(5-8(10)3-1)9-12-6-11-7-13-9/h1-4,6-8H,5H2/t8-,10?/m1/s1
InChIKeyDLCOZEQCCLNIJW-HNHGDDPOSA-N
XLogP1.26
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-1-bicyclo[4.1.0]hepta-2,4-dienyl]-1,3,5-triazine?
The IUPAC name of 2-[(6S)-1-bicyclo[4.1.0]hepta-2,4-dienyl]-1,3,5-triazine (CID 167122054) is 2-[(6S)-1-bicyclo[4.1.0]hepta-2,4-dienyl]-1,3,5-triazine.
What is the SMILES notation for 2-[(6S)-1-bicyclo[4.1.0]hepta-2,4-dienyl]-1,3,5-triazine?
The canonical SMILES for 2-[(6S)-1-bicyclo[4.1.0]hepta-2,4-dienyl]-1,3,5-triazine is C1=C[C@@H]2CC2(c2ncncn2)C=C1.
What is the InChIKey of 2-[(6S)-1-bicyclo[4.1.0]hepta-2,4-dienyl]-1,3,5-triazine?
The InChIKey is DLCOZEQCCLNIJW-HNHGDDPOSA-N. The full InChI is InChI=1S/C10H9N3/c1-2-4-10(5-8(10)3-1)9-12-6-11-7-13-9/h1-4,6-8H,5H2/t8-,10?/m1/s1.
What are the key properties of 2-[(6S)-1-bicyclo[4.1.0]hepta-2,4-dienyl]-1,3,5-triazine?
2-[(6S)-1-bicyclo[4.1.0]hepta-2,4-dienyl]-1,3,5-triazine has a molecular weight of 171.20 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-1-bicyclo[4.1.0]hepta-2,4-dienyl]-1,3,5-triazine is sourced from PubChem (CID 167122054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).