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

C21H15ClN6O3 — CID 10296638

IUPAC1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C21H15ClN6O3/c1-30-14-7-5-13(6-8-14)23-21(29)26-20-24-16-9-4-12(22)11-15(16)19-25-18(27-28(19)20)17-3-2-10-31-17/h2-11H,1H3,(H2,23,24,26,29)
InChIKeyYCBRJFDQRREGOZ-UHFFFAOYSA-N
MW434.84 g/mol
LogP4.84
Rot. Bonds4

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

1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(4-methoxyphenyl)urea (PubChem CID 10296638) has the molecular formula C21H15ClN6O3 and a molecular weight of 434.84 g/mol. Its IUPAC name is 1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(4-methoxyphenyl)urea
PubChem CID10296638
Molecular FormulaC21H15ClN6O3
Molecular Weight434.84 g/mol
Exact Mass434.09
IUPAC Name1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1
InChIInChI=1S/C21H15ClN6O3/c1-30-14-7-5-13(6-8-14)23-21(29)26-20-24-16-9-4-12(22)11-15(16)19-25-18(27-28(19)20)17-3-2-10-31-17/h2-11H,1H3,(H2,23,24,26,29)
InChIKeyYCBRJFDQRREGOZ-UHFFFAOYSA-N
XLogP4.84
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.84
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(4-methoxyphenyl)urea?
The IUPAC name of 1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(4-methoxyphenyl)urea (CID 10296638) is 1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(4-methoxyphenyl)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-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1.
What is the InChIKey of 1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is YCBRJFDQRREGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O3/c1-30-14-7-5-13(6-8-14)23-21(29)26-20-24-16-9-4-12(22)11-15(16)19-25-18(27-28(19)20)17-3-2-10-31-17/h2-11H,1H3,(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-(4-methoxyphenyl)urea?
1-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 434.84 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-(4-methoxyphenyl)urea is sourced from PubChem (CID 10296638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).