4-(3-methylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione

C22H21F3N4O2 — CID 53058663

IUPAC4-(3-methylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C22H21F3N4O2/c1-14(2)10-11-27-19(30)17-8-3-4-9-18(17)29-20(27)26-28(21(29)31)13-15-6-5-7-16(12-15)22(23,24)25/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyWCSOTZCISTZKPW-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.92
Rot. Bonds5

About 4-(3-methylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione

4-(3-methylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione (PubChem CID 53058663) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 4-(3-methylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione.

Molecular Properties

Compound Name4-(3-methylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
PubChem CID53058663
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name4-(3-methylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
SMILESCC(C)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C22H21F3N4O2/c1-14(2)10-11-27-19(30)17-8-3-4-9-18(17)29-20(27)26-28(21(29)31)13-15-6-5-7-16(12-15)22(23,24)25/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyWCSOTZCISTZKPW-UHFFFAOYSA-N
XLogP3.92
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The IUPAC name of 4-(3-methylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione (CID 53058663) is 4-(3-methylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione.
What is the SMILES notation for 4-(3-methylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The canonical SMILES for 4-(3-methylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione is CC(C)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(C(F)(F)F)c3)nc12.
What is the InChIKey of 4-(3-methylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
The InChIKey is WCSOTZCISTZKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-14(2)10-11-27-19(30)17-8-3-4-9-18(17)29-20(27)26-28(21(29)31)13-15-6-5-7-16(12-15)22(23,24)25/h3-9,12,14H,10-11,13H2,1-2H3.
What are the key properties of 4-(3-methylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione?
4-(3-methylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione has a molecular weight of 430.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione is sourced from PubChem (CID 53058663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).