2-chloro-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C14H18ClN3 — CID 82269894

IUPAC2-chloro-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCCC(CC)c1cc2nc3c(c(Cl)n2n1)CCC3
InChIInChI=1S/C14H18ClN3/c1-3-9(4-2)12-8-13-16-11-7-5-6-10(11)14(15)18(13)17-12/h8-9H,3-7H2,1-2H3
InChIKeyHGKKSCDRCFYJGS-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.78
Rot. Bonds3

About 2-chloro-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

2-chloro-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 82269894) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 2-chloro-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name2-chloro-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID82269894
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name2-chloro-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESCCC(CC)c1cc2nc3c(c(Cl)n2n1)CCC3
InChIInChI=1S/C14H18ClN3/c1-3-9(4-2)12-8-13-16-11-7-5-6-10(11)14(15)18(13)17-12/h8-9H,3-7H2,1-2H3
InChIKeyHGKKSCDRCFYJGS-UHFFFAOYSA-N
XLogP3.78
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 2-chloro-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 82269894) is 2-chloro-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 2-chloro-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 2-chloro-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is CCC(CC)c1cc2nc3c(c(Cl)n2n1)CCC3.
What is the InChIKey of 2-chloro-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is HGKKSCDRCFYJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-3-9(4-2)12-8-13-16-11-7-5-6-10(11)14(15)18(13)17-12/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-chloro-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
2-chloro-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 263.77 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 82269894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).