1-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C19H12F6N4O2 — CID 30012452

IUPAC1-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(COc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nnc12
InChIInChI=1S/C19H12F6N4O2/c1-28-16(30)13-4-2-3-5-14(13)29-15(26-27-17(28)29)9-31-12-7-10(18(20,21)22)6-11(8-12)19(23,24)25/h2-8H,9H2,1H3
InChIKeyLTUCOESXYQFJJX-UHFFFAOYSA-N
MW442.32 g/mol
LogP4.20
Rot. Bonds3

About 1-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 30012452) has the molecular formula C19H12F6N4O2 and a molecular weight of 442.32 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID30012452
Molecular FormulaC19H12F6N4O2
Molecular Weight442.32 g/mol
Exact Mass442.09
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(COc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nnc12
InChIInChI=1S/C19H12F6N4O2/c1-28-16(30)13-4-2-3-5-14(13)29-15(26-27-17(28)29)9-31-12-7-10(18(20,21)22)6-11(8-12)19(23,24)25/h2-8H,9H2,1H3
InChIKeyLTUCOESXYQFJJX-UHFFFAOYSA-N
XLogP4.20
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 30012452) is 1-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(COc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nnc12.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is LTUCOESXYQFJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N4O2/c1-28-16(30)13-4-2-3-5-14(13)29-15(26-27-17(28)29)9-31-12-7-10(18(20,21)22)6-11(8-12)19(23,24)25/h2-8H,9H2,1H3.
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 442.32 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 30012452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).