5-methyl-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene

C9H7N5 — CID 170405575

IUPAC5-methyl-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
SMILESCc1nnc2c3ccncc3cnn12
InChIInChI=1S/C9H7N5/c1-6-12-13-9-8-2-3-10-4-7(8)5-11-14(6)9/h2-5H,1H3
InChIKeyUUFBBTPSIILTKT-UHFFFAOYSA-N
MW185.19 g/mol
LogP0.98
Rot. Bonds

About 5-methyl-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene

5-methyl-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene (PubChem CID 170405575) has the molecular formula C9H7N5 and a molecular weight of 185.19 g/mol. Its IUPAC name is 5-methyl-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene.

Molecular Properties

Compound Name5-methyl-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
PubChem CID170405575
Molecular FormulaC9H7N5
Molecular Weight185.19 g/mol
Exact Mass185.07
IUPAC Name5-methyl-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene
SMILESCc1nnc2c3ccncc3cnn12
InChIInChI=1S/C9H7N5/c1-6-12-13-9-8-2-3-10-4-7(8)5-11-14(6)9/h2-5H,1H3
InChIKeyUUFBBTPSIILTKT-UHFFFAOYSA-N
XLogP0.98
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazine
CID 172570704
N,5-dimethyl-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-8-amine
CID 170419893
3,8-phenanthroline
CID 13064691
5-(5-methylpyrazol-1-yl)isoquinoline
CID 139907357
6-(3,5-dimethyl-1,2,4-triazol-1-yl)isoquinolin-5-amine
CID 106948534
5,6-dimethyl-2,8-phenanthroline
CID 139435789
3-(3-chloro-5-methyl-1,2,4-triazol-4-yl)-4-methylpyridine
CID 63385254
3-(2-oxo-2-pyridin-3-ylethyl)-[1,2,4]triazino[3,4-a]phthalazin-4-one
CID 13143865
isoquinolin-5-ylboronic acid
CID 599474
1-chloro-2,3-dimethylpyrrolo[2,3-c]pyridine
CID 141136088
1-(dibromomethyl)pyrazolo[4,5-c]pyridine
CID 175797957
6-methylisoquinoline-5-carbonyl chloride
CID 125452017

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The IUPAC name of 5-methyl-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene (CID 170405575) is 5-methyl-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene.
What is the SMILES notation for 5-methyl-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The canonical SMILES for 5-methyl-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene is Cc1nnc2c3ccncc3cnn12.
What is the InChIKey of 5-methyl-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
The InChIKey is UUFBBTPSIILTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5/c1-6-12-13-9-8-2-3-10-4-7(8)5-11-14(6)9/h2-5H,1H3.
What are the key properties of 5-methyl-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene?
5-methyl-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene has a molecular weight of 185.19 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,4,6,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaene is sourced from PubChem (CID 170405575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).