6,8-dichloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one

C17H9Cl3FN5O — CID 167898362

IUPAC6,8-dichloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)cc(Cl)c2ncn1Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C17H9Cl3FN5O/c18-9-3-12-16(14(20)4-9)22-8-25(17(12)27)6-10-7-26(24-23-10)11-1-2-15(21)13(19)5-11/h1-5,7-8H,6H2
InChIKeyWZYJIHFNZPWSGA-UHFFFAOYSA-N
MW424.65 g/mol
LogP4.12
Rot. Bonds3

About 6,8-dichloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one

6,8-dichloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one (PubChem CID 167898362) has the molecular formula C17H9Cl3FN5O and a molecular weight of 424.65 g/mol. Its IUPAC name is 6,8-dichloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6,8-dichloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one
PubChem CID167898362
Molecular FormulaC17H9Cl3FN5O
Molecular Weight424.65 g/mol
Exact Mass422.99
IUPAC Name6,8-dichloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)cc(Cl)c2ncn1Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C17H9Cl3FN5O/c18-9-3-12-16(14(20)4-9)22-8-25(17(12)27)6-10-7-26(24-23-10)11-1-2-15(21)13(19)5-11/h1-5,7-8H,6H2
InChIKeyWZYJIHFNZPWSGA-UHFFFAOYSA-N
XLogP4.12
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.65
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one?
The IUPAC name of 6,8-dichloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one (CID 167898362) is 6,8-dichloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6,8-dichloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6,8-dichloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one is O=c1c2cc(Cl)cc(Cl)c2ncn1Cc1cn(-c2ccc(F)c(Cl)c2)nn1.
What is the InChIKey of 6,8-dichloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one?
The InChIKey is WZYJIHFNZPWSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3FN5O/c18-9-3-12-16(14(20)4-9)22-8-25(17(12)27)6-10-7-26(24-23-10)11-1-2-15(21)13(19)5-11/h1-5,7-8H,6H2.
What are the key properties of 6,8-dichloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one?
6,8-dichloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one has a molecular weight of 424.65 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 167898362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).