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

C17H10Cl2FN5O — CID 166208166

IUPAC6-chloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)ccc2ncn1Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C17H10Cl2FN5O/c18-10-1-4-16-13(5-10)17(26)24(9-21-16)7-11-8-25(23-22-11)12-2-3-15(20)14(19)6-12/h1-6,8-9H,7H2
InChIKeyLSTYBGYERACRTN-UHFFFAOYSA-N
MW390.21 g/mol
LogP3.47
Rot. Bonds3

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

6-chloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one (PubChem CID 166208166) has the molecular formula C17H10Cl2FN5O and a molecular weight of 390.21 g/mol. Its IUPAC name is 6-chloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one
PubChem CID166208166
Molecular FormulaC17H10Cl2FN5O
Molecular Weight390.21 g/mol
Exact Mass389.02
IUPAC Name6-chloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)ccc2ncn1Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C17H10Cl2FN5O/c18-10-1-4-16-13(5-10)17(26)24(9-21-16)7-11-8-25(23-22-11)12-2-3-15(20)14(19)6-12/h1-6,8-9H,7H2
InChIKeyLSTYBGYERACRTN-UHFFFAOYSA-N
XLogP3.47
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one?
The IUPAC name of 6-chloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one (CID 166208166) is 6-chloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6-chloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one is O=c1c2cc(Cl)ccc2ncn1Cc1cn(-c2ccc(F)c(Cl)c2)nn1.
What is the InChIKey of 6-chloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one?
The InChIKey is LSTYBGYERACRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2FN5O/c18-10-1-4-16-13(5-10)17(26)24(9-21-16)7-11-8-25(23-22-11)12-2-3-15(20)14(19)6-12/h1-6,8-9H,7H2.
What are the key properties of 6-chloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one?
6-chloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one has a molecular weight of 390.21 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 166208166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).