3-butan-2-yl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

C12H17N5 — CID 12671198

IUPAC3-butan-2-yl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCCC(C)N1CCc2c(C)nc3ncnn3c21
InChIInChI=1S/C12H17N5/c1-4-8(2)16-6-5-10-9(3)15-12-13-7-14-17(12)11(10)16/h7-8H,4-6H2,1-3H3
InChIKeyVBCFJWZFGZELKD-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.59
Rot. Bonds2

About 3-butan-2-yl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

3-butan-2-yl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 12671198) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-butan-2-yl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name3-butan-2-yl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID12671198
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name3-butan-2-yl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCCC(C)N1CCc2c(C)nc3ncnn3c21
InChIInChI=1S/C12H17N5/c1-4-8(2)16-6-5-10-9(3)15-12-13-7-14-17(12)11(10)16/h7-8H,4-6H2,1-3H3
InChIKeyVBCFJWZFGZELKD-UHFFFAOYSA-N
XLogP1.59
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 3-butan-2-yl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 12671198) is 3-butan-2-yl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 3-butan-2-yl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 3-butan-2-yl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is CCC(C)N1CCc2c(C)nc3ncnn3c21.
What is the InChIKey of 3-butan-2-yl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is VBCFJWZFGZELKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-4-8(2)16-6-5-10-9(3)15-12-13-7-14-17(12)11(10)16/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-butan-2-yl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
3-butan-2-yl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 231.30 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 12671198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).