6,8-dichloro-3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one

C17H8Cl3F3N6O — CID 60558448

IUPAC6,8-dichloro-3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)cc(Cl)c2ncn1Cc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H8Cl3F3N6O/c18-8-1-2-13(11(4-8)17(21,22)23)29-14(25-26-27-29)6-28-7-24-15-10(16(28)30)3-9(19)5-12(15)20/h1-5,7H,6H2
InChIKeyRGBISONNTXKOOM-UHFFFAOYSA-N
MW475.65 g/mol
LogP4.40
Rot. Bonds3

About 6,8-dichloro-3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one

6,8-dichloro-3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one (PubChem CID 60558448) has the molecular formula C17H8Cl3F3N6O and a molecular weight of 475.65 g/mol. Its IUPAC name is 6,8-dichloro-3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6,8-dichloro-3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one
PubChem CID60558448
Molecular FormulaC17H8Cl3F3N6O
Molecular Weight475.65 g/mol
Exact Mass473.98
IUPAC Name6,8-dichloro-3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one
SMILESO=c1c2cc(Cl)cc(Cl)c2ncn1Cc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H8Cl3F3N6O/c18-8-1-2-13(11(4-8)17(21,22)23)29-14(25-26-27-29)6-28-7-24-15-10(16(28)30)3-9(19)5-12(15)20/h1-5,7H,6H2
InChIKeyRGBISONNTXKOOM-UHFFFAOYSA-N
XLogP4.40
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.65
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one?
The IUPAC name of 6,8-dichloro-3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one (CID 60558448) is 6,8-dichloro-3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6,8-dichloro-3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6,8-dichloro-3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one is O=c1c2cc(Cl)cc(Cl)c2ncn1Cc1nnnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 6,8-dichloro-3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one?
The InChIKey is RGBISONNTXKOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl3F3N6O/c18-8-1-2-13(11(4-8)17(21,22)23)29-14(25-26-27-29)6-28-7-24-15-10(16(28)30)3-9(19)5-12(15)20/h1-5,7H,6H2.
What are the key properties of 6,8-dichloro-3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one?
6,8-dichloro-3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one has a molecular weight of 475.65 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 60558448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).