1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(3-chlorophenyl)urea

C20H12Cl2N6O2 — CID 10225178

IUPAC1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(3-chlorophenyl)urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C20H12Cl2N6O2/c21-11-3-1-4-13(9-11)23-20(29)26-19-24-15-7-6-12(22)10-14(15)18-25-17(27-28(18)19)16-5-2-8-30-16/h1-10H,(H2,23,24,26,29)
InChIKeyDWZXGZAHYQTPLP-UHFFFAOYSA-N
MW439.26 g/mol
LogP5.49
Rot. Bonds3

About 1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(3-chlorophenyl)urea

1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(3-chlorophenyl)urea (PubChem CID 10225178) has the molecular formula C20H12Cl2N6O2 and a molecular weight of 439.26 g/mol. Its IUPAC name is 1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(3-chlorophenyl)urea
PubChem CID10225178
Molecular FormulaC20H12Cl2N6O2
Molecular Weight439.26 g/mol
Exact Mass438.04
IUPAC Name1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(3-chlorophenyl)urea
SMILESO=C(Nc1cccc(Cl)c1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIInChI=1S/C20H12Cl2N6O2/c21-11-3-1-4-13(9-11)23-20(29)26-19-24-15-7-6-12(22)10-14(15)18-25-17(27-28(18)19)16-5-2-8-30-16/h1-10H,(H2,23,24,26,29)
InChIKeyDWZXGZAHYQTPLP-UHFFFAOYSA-N
XLogP5.49
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.26
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(3-chlorophenyl)urea (CID 10225178) is 1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(3-chlorophenyl)urea is O=C(Nc1cccc(Cl)c1)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12.
What is the InChIKey of 1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(3-chlorophenyl)urea?
The InChIKey is DWZXGZAHYQTPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N6O2/c21-11-3-1-4-13(9-11)23-20(29)26-19-24-15-7-6-12(22)10-14(15)18-25-17(27-28(18)19)16-5-2-8-30-16/h1-10H,(H2,23,24,26,29).
What are the key properties of 1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(3-chlorophenyl)urea?
1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(3-chlorophenyl)urea has a molecular weight of 439.26 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 10225178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).