2-[5-[(2-chloro-5-methylphenoxy)methyl]furan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline

C21H15ClN4O2 — CID 17023221

IUPAC2-[5-[(2-chloro-5-methylphenoxy)methyl]furan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1ccc(Cl)c(OCc2ccc(-c3nc4c5ccccc5ncn4n3)o2)c1
InChIInChI=1S/C21H15ClN4O2/c1-13-6-8-16(22)19(10-13)27-11-14-7-9-18(28-14)20-24-21-15-4-2-3-5-17(15)23-12-26(21)25-20/h2-10,12H,11H2,1H3
InChIKeyJKCBBBZBWWURHR-UHFFFAOYSA-N
MW390.83 g/mol
LogP5.08
Rot. Bonds4

About 2-[5-[(2-chloro-5-methylphenoxy)methyl]furan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline

2-[5-[(2-chloro-5-methylphenoxy)methyl]furan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 17023221) has the molecular formula C21H15ClN4O2 and a molecular weight of 390.83 g/mol. Its IUPAC name is 2-[5-[(2-chloro-5-methylphenoxy)methyl]furan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name2-[5-[(2-chloro-5-methylphenoxy)methyl]furan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID17023221
Molecular FormulaC21H15ClN4O2
Molecular Weight390.83 g/mol
Exact Mass390.09
IUPAC Name2-[5-[(2-chloro-5-methylphenoxy)methyl]furan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1ccc(Cl)c(OCc2ccc(-c3nc4c5ccccc5ncn4n3)o2)c1
InChIInChI=1S/C21H15ClN4O2/c1-13-6-8-16(22)19(10-13)27-11-14-7-9-18(28-14)20-24-21-15-4-2-3-5-17(15)23-12-26(21)25-20/h2-10,12H,11H2,1H3
InChIKeyJKCBBBZBWWURHR-UHFFFAOYSA-N
XLogP5.08
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.83
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chloro-5-methylphenoxy)methyl]furan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 2-[5-[(2-chloro-5-methylphenoxy)methyl]furan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline (CID 17023221) is 2-[5-[(2-chloro-5-methylphenoxy)methyl]furan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 2-[5-[(2-chloro-5-methylphenoxy)methyl]furan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 2-[5-[(2-chloro-5-methylphenoxy)methyl]furan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline is Cc1ccc(Cl)c(OCc2ccc(-c3nc4c5ccccc5ncn4n3)o2)c1.
What is the InChIKey of 2-[5-[(2-chloro-5-methylphenoxy)methyl]furan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is JKCBBBZBWWURHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2/c1-13-6-8-16(22)19(10-13)27-11-14-7-9-18(28-14)20-24-21-15-4-2-3-5-17(15)23-12-26(21)25-20/h2-10,12H,11H2,1H3.
What are the key properties of 2-[5-[(2-chloro-5-methylphenoxy)methyl]furan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline?
2-[5-[(2-chloro-5-methylphenoxy)methyl]furan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 390.83 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-chloro-5-methylphenoxy)methyl]furan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 17023221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).