7-(4-hydroxyoxan-4-yl)-3-methyl-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one

C19H25F3N4O4 — CID 122540331

IUPAC7-(4-hydroxyoxan-4-yl)-3-methyl-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCn1c(OCC2CCC(C(F)(F)F)CC2)nn2c(C3(O)CCOCC3)ncc2c1=O
InChIInChI=1S/C19H25F3N4O4/c1-25-15(27)14-10-23-16(18(28)6-8-29-9-7-18)26(14)24-17(25)30-11-12-2-4-13(5-3-12)19(20,21)22/h10,12-13,28H,2-9,11H2,1H3
InChIKeyASVSUMUYOUOFLZ-UHFFFAOYSA-N
MW430.43 g/mol
LogP2.17
Rot. Bonds4

About 7-(4-hydroxyoxan-4-yl)-3-methyl-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one

7-(4-hydroxyoxan-4-yl)-3-methyl-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 122540331) has the molecular formula C19H25F3N4O4 and a molecular weight of 430.43 g/mol. Its IUPAC name is 7-(4-hydroxyoxan-4-yl)-3-methyl-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(4-hydroxyoxan-4-yl)-3-methyl-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID122540331
Molecular FormulaC19H25F3N4O4
Molecular Weight430.43 g/mol
Exact Mass430.18
IUPAC Name7-(4-hydroxyoxan-4-yl)-3-methyl-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCn1c(OCC2CCC(C(F)(F)F)CC2)nn2c(C3(O)CCOCC3)ncc2c1=O
InChIInChI=1S/C19H25F3N4O4/c1-25-15(27)14-10-23-16(18(28)6-8-29-9-7-18)26(14)24-17(25)30-11-12-2-4-13(5-3-12)19(20,21)22/h10,12-13,28H,2-9,11H2,1H3
InChIKeyASVSUMUYOUOFLZ-UHFFFAOYSA-N
XLogP2.17
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxyoxan-4-yl)-3-methyl-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-(4-hydroxyoxan-4-yl)-3-methyl-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one (CID 122540331) is 7-(4-hydroxyoxan-4-yl)-3-methyl-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(4-hydroxyoxan-4-yl)-3-methyl-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-(4-hydroxyoxan-4-yl)-3-methyl-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one is Cn1c(OCC2CCC(C(F)(F)F)CC2)nn2c(C3(O)CCOCC3)ncc2c1=O.
What is the InChIKey of 7-(4-hydroxyoxan-4-yl)-3-methyl-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is ASVSUMUYOUOFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O4/c1-25-15(27)14-10-23-16(18(28)6-8-29-9-7-18)26(14)24-17(25)30-11-12-2-4-13(5-3-12)19(20,21)22/h10,12-13,28H,2-9,11H2,1H3.
What are the key properties of 7-(4-hydroxyoxan-4-yl)-3-methyl-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one?
7-(4-hydroxyoxan-4-yl)-3-methyl-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 430.43 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxyoxan-4-yl)-3-methyl-2-[[4-(trifluoromethyl)cyclohexyl]methoxy]imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 122540331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).