CID 126629462

C17H20BrN3 — CID 126629462

IUPAC—
SMILESCC1=NC2(N=C1N)c1cc(Br)ccc1CC21CCCCC1
InChIInChI=1S/C17H20BrN3/c1-11-15(19)21-17(20-11)14-9-13(18)6-5-12(14)10-16(17)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H2,19,21)
InChIKeySTLWPDMHFBTFJL-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.94
Rot. Bonds

About CID 126629462

CID 126629462 (PubChem CID 126629462) has the molecular formula C17H20BrN3 and a molecular weight of 346.27 g/mol.

Molecular Properties

Compound NameCID 126629462
PubChem CID126629462
Molecular FormulaC17H20BrN3
Molecular Weight346.27 g/mol
Exact Mass345.08
IUPAC Name—
SMILESCC1=NC2(N=C1N)c1cc(Br)ccc1CC21CCCCC1
InChIInChI=1S/C17H20BrN3/c1-11-15(19)21-17(20-11)14-9-13(18)6-5-12(14)10-16(17)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H2,19,21)
InChIKeySTLWPDMHFBTFJL-UHFFFAOYSA-N
XLogP3.94
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 126629462?
The IUPAC name of CID 126629462 (CID 126629462) is not available.
What is the SMILES notation for CID 126629462?
The canonical SMILES for CID 126629462 is CC1=NC2(N=C1N)c1cc(Br)ccc1CC21CCCCC1.
What is the InChIKey of CID 126629462?
The InChIKey is STLWPDMHFBTFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3/c1-11-15(19)21-17(20-11)14-9-13(18)6-5-12(14)10-16(17)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3,(H2,19,21).
What are the key properties of CID 126629462?
CID 126629462 has a molecular weight of 346.27 g/mol, XLogP of 3.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 126629462 is sourced from PubChem (CID 126629462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).