3-tert-butyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C12H15N5 — CID 12671273

IUPAC3-tert-butyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCc1nc2ncnn2c2c1ccn2C(C)(C)C
InChIInChI=1S/C12H15N5/c1-8-9-5-6-16(12(2,3)4)10(9)17-11(15-8)13-7-14-17/h5-7H,1-4H3
InChIKeyOGIMOPHJDSYGKR-UHFFFAOYSA-N
MW229.29 g/mol
LogP2.14
Rot. Bonds

About 3-tert-butyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

3-tert-butyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 12671273) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is 3-tert-butyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name3-tert-butyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID12671273
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC Name3-tert-butyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCc1nc2ncnn2c2c1ccn2C(C)(C)C
InChIInChI=1S/C12H15N5/c1-8-9-5-6-16(12(2,3)4)10(9)17-11(15-8)13-7-14-17/h5-7H,1-4H3
InChIKeyOGIMOPHJDSYGKR-UHFFFAOYSA-N
XLogP2.14
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 3-tert-butyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 12671273) is 3-tert-butyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 3-tert-butyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 3-tert-butyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is Cc1nc2ncnn2c2c1ccn2C(C)(C)C.
What is the InChIKey of 3-tert-butyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is OGIMOPHJDSYGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5/c1-8-9-5-6-16(12(2,3)4)10(9)17-11(15-8)13-7-14-17/h5-7H,1-4H3.
What are the key properties of 3-tert-butyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
3-tert-butyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 229.29 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 12671273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).