2-(4-bromophenyl)-5-butyl-9-chloro-[1,2,4]triazolo[1,5-c]quinazoline

C19H16BrClN4 — CID 10180118

IUPAC2-(4-bromophenyl)-5-butyl-9-chloro-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCCCCc1nc2ccc(Cl)cc2c2nc(-c3ccc(Br)cc3)nn12
InChIInChI=1S/C19H16BrClN4/c1-2-3-4-17-22-16-10-9-14(21)11-15(16)19-23-18(24-25(17)19)12-5-7-13(20)8-6-12/h5-11H,2-4H2,1H3
InChIKeySBOUSZPEVGCOIR-UHFFFAOYSA-N
MW415.72 g/mol
LogP5.70
Rot. Bonds4

About 2-(4-bromophenyl)-5-butyl-9-chloro-[1,2,4]triazolo[1,5-c]quinazoline

2-(4-bromophenyl)-5-butyl-9-chloro-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 10180118) has the molecular formula C19H16BrClN4 and a molecular weight of 415.72 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-butyl-9-chloro-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-butyl-9-chloro-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID10180118
Molecular FormulaC19H16BrClN4
Molecular Weight415.72 g/mol
Exact Mass414.02
IUPAC Name2-(4-bromophenyl)-5-butyl-9-chloro-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCCCCc1nc2ccc(Cl)cc2c2nc(-c3ccc(Br)cc3)nn12
InChIInChI=1S/C19H16BrClN4/c1-2-3-4-17-22-16-10-9-14(21)11-15(16)19-23-18(24-25(17)19)12-5-7-13(20)8-6-12/h5-11H,2-4H2,1H3
InChIKeySBOUSZPEVGCOIR-UHFFFAOYSA-N
XLogP5.70
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.72
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-butyl-9-chloro-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 2-(4-bromophenyl)-5-butyl-9-chloro-[1,2,4]triazolo[1,5-c]quinazoline (CID 10180118) is 2-(4-bromophenyl)-5-butyl-9-chloro-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 2-(4-bromophenyl)-5-butyl-9-chloro-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 2-(4-bromophenyl)-5-butyl-9-chloro-[1,2,4]triazolo[1,5-c]quinazoline is CCCCc1nc2ccc(Cl)cc2c2nc(-c3ccc(Br)cc3)nn12.
What is the InChIKey of 2-(4-bromophenyl)-5-butyl-9-chloro-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is SBOUSZPEVGCOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN4/c1-2-3-4-17-22-16-10-9-14(21)11-15(16)19-23-18(24-25(17)19)12-5-7-13(20)8-6-12/h5-11H,2-4H2,1H3.
What are the key properties of 2-(4-bromophenyl)-5-butyl-9-chloro-[1,2,4]triazolo[1,5-c]quinazoline?
2-(4-bromophenyl)-5-butyl-9-chloro-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 415.72 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-butyl-9-chloro-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 10180118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).