9-bromo-8-fluoro-5-(4-methylpiperazin-1-yl)triazolo[1,5-c]quinazoline

C14H14BrFN6 — CID 58475409

IUPAC9-bromo-8-fluoro-5-(4-methylpiperazin-1-yl)triazolo[1,5-c]quinazoline
SMILESCN1CCN(c2nc3cc(F)c(Br)cc3c3cnnn23)CC1
InChIInChI=1S/C14H14BrFN6/c1-20-2-4-21(5-3-20)14-18-12-7-11(16)10(15)6-9(12)13-8-17-19-22(13)14/h6-8H,2-5H2,1H3
InChIKeyRPMHSCCBGFDTPM-UHFFFAOYSA-N
MW365.21 g/mol
LogP1.93
Rot. Bonds1

About 9-bromo-8-fluoro-5-(4-methylpiperazin-1-yl)triazolo[1,5-c]quinazoline

9-bromo-8-fluoro-5-(4-methylpiperazin-1-yl)triazolo[1,5-c]quinazoline (PubChem CID 58475409) has the molecular formula C14H14BrFN6 and a molecular weight of 365.21 g/mol. Its IUPAC name is 9-bromo-8-fluoro-5-(4-methylpiperazin-1-yl)triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name9-bromo-8-fluoro-5-(4-methylpiperazin-1-yl)triazolo[1,5-c]quinazoline
PubChem CID58475409
Molecular FormulaC14H14BrFN6
Molecular Weight365.21 g/mol
Exact Mass364.04
IUPAC Name9-bromo-8-fluoro-5-(4-methylpiperazin-1-yl)triazolo[1,5-c]quinazoline
SMILESCN1CCN(c2nc3cc(F)c(Br)cc3c3cnnn23)CC1
InChIInChI=1S/C14H14BrFN6/c1-20-2-4-21(5-3-20)14-18-12-7-11(16)10(15)6-9(12)13-8-17-19-22(13)14/h6-8H,2-5H2,1H3
InChIKeyRPMHSCCBGFDTPM-UHFFFAOYSA-N
XLogP1.93
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-8-fluoro-5-(4-methylpiperazin-1-yl)triazolo[1,5-c]quinazoline?
The IUPAC name of 9-bromo-8-fluoro-5-(4-methylpiperazin-1-yl)triazolo[1,5-c]quinazoline (CID 58475409) is 9-bromo-8-fluoro-5-(4-methylpiperazin-1-yl)triazolo[1,5-c]quinazoline.
What is the SMILES notation for 9-bromo-8-fluoro-5-(4-methylpiperazin-1-yl)triazolo[1,5-c]quinazoline?
The canonical SMILES for 9-bromo-8-fluoro-5-(4-methylpiperazin-1-yl)triazolo[1,5-c]quinazoline is CN1CCN(c2nc3cc(F)c(Br)cc3c3cnnn23)CC1.
What is the InChIKey of 9-bromo-8-fluoro-5-(4-methylpiperazin-1-yl)triazolo[1,5-c]quinazoline?
The InChIKey is RPMHSCCBGFDTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN6/c1-20-2-4-21(5-3-20)14-18-12-7-11(16)10(15)6-9(12)13-8-17-19-22(13)14/h6-8H,2-5H2,1H3.
What are the key properties of 9-bromo-8-fluoro-5-(4-methylpiperazin-1-yl)triazolo[1,5-c]quinazoline?
9-bromo-8-fluoro-5-(4-methylpiperazin-1-yl)triazolo[1,5-c]quinazoline has a molecular weight of 365.21 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-8-fluoro-5-(4-methylpiperazin-1-yl)triazolo[1,5-c]quinazoline is sourced from PubChem (CID 58475409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).