(9S)-4-methyl-1,5,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C10H13N3 — CID 118124617

IUPAC(9S)-4-methyl-1,5,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCc1cc2c(cn1)N[C@H]1CCN2C1
InChIInChI=1S/C10H13N3/c1-7-4-10-9(5-11-7)12-8-2-3-13(10)6-8/h4-5,8,12H,2-3,6H2,1H3/t8-/m0/s1
InChIKeyMXYSASGFKYEFFL-QMMMGPOBSA-N
MW175.24 g/mol
LogP1.39
Rot. Bonds

About (9S)-4-methyl-1,5,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(9S)-4-methyl-1,5,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 118124617) has the molecular formula C10H13N3 and a molecular weight of 175.24 g/mol. Its IUPAC name is (9S)-4-methyl-1,5,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(9S)-4-methyl-1,5,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID118124617
Molecular FormulaC10H13N3
Molecular Weight175.24 g/mol
Exact Mass175.11
IUPAC Name(9S)-4-methyl-1,5,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCc1cc2c(cn1)N[C@H]1CCN2C1
InChIInChI=1S/C10H13N3/c1-7-4-10-9(5-11-7)12-8-2-3-13(10)6-8/h4-5,8,12H,2-3,6H2,1H3/t8-/m0/s1
InChIKeyMXYSASGFKYEFFL-QMMMGPOBSA-N
XLogP1.39
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.24
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9S)-4-methyl-1,5,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (9S)-4-methyl-1,5,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 118124617) is (9S)-4-methyl-1,5,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (9S)-4-methyl-1,5,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (9S)-4-methyl-1,5,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is Cc1cc2c(cn1)N[C@H]1CCN2C1.
What is the InChIKey of (9S)-4-methyl-1,5,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is MXYSASGFKYEFFL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H13N3/c1-7-4-10-9(5-11-7)12-8-2-3-13(10)6-8/h4-5,8,12H,2-3,6H2,1H3/t8-/m0/s1.
What are the key properties of (9S)-4-methyl-1,5,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
(9S)-4-methyl-1,5,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 175.24 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-methyl-1,5,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 118124617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).