5-amino-2-[[3-(trifluoromethyl)cyclohexyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one

C17H18F3N5O — CID 143601684

IUPAC5-amino-2-[[3-(trifluoromethyl)cyclohexyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
SMILESNc1nc2ccccc2c2nn(CC3CCCC(C(F)(F)F)C3)c(=O)n12
InChIInChI=1S/C17H18F3N5O/c18-17(19,20)11-5-3-4-10(8-11)9-24-16(26)25-14(23-24)12-6-1-2-7-13(12)22-15(25)21/h1-2,6-7,10-11H,3-5,8-9H2,(H2,21,22)
InChIKeyIQIBUCAIJJBSEQ-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.00
Rot. Bonds2

About 5-amino-2-[[3-(trifluoromethyl)cyclohexyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one

5-amino-2-[[3-(trifluoromethyl)cyclohexyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one (PubChem CID 143601684) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is 5-amino-2-[[3-(trifluoromethyl)cyclohexyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one.

Molecular Properties

Compound Name5-amino-2-[[3-(trifluoromethyl)cyclohexyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
PubChem CID143601684
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC Name5-amino-2-[[3-(trifluoromethyl)cyclohexyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
SMILESNc1nc2ccccc2c2nn(CC3CCCC(C(F)(F)F)C3)c(=O)n12
InChIInChI=1S/C17H18F3N5O/c18-17(19,20)11-5-3-4-10(8-11)9-24-16(26)25-14(23-24)12-6-1-2-7-13(12)22-15(25)21/h1-2,6-7,10-11H,3-5,8-9H2,(H2,21,22)
InChIKeyIQIBUCAIJJBSEQ-UHFFFAOYSA-N
XLogP3.00
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[3-(trifluoromethyl)cyclohexyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The IUPAC name of 5-amino-2-[[3-(trifluoromethyl)cyclohexyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one (CID 143601684) is 5-amino-2-[[3-(trifluoromethyl)cyclohexyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one.
What is the SMILES notation for 5-amino-2-[[3-(trifluoromethyl)cyclohexyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The canonical SMILES for 5-amino-2-[[3-(trifluoromethyl)cyclohexyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one is Nc1nc2ccccc2c2nn(CC3CCCC(C(F)(F)F)C3)c(=O)n12.
What is the InChIKey of 5-amino-2-[[3-(trifluoromethyl)cyclohexyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The InChIKey is IQIBUCAIJJBSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O/c18-17(19,20)11-5-3-4-10(8-11)9-24-16(26)25-14(23-24)12-6-1-2-7-13(12)22-15(25)21/h1-2,6-7,10-11H,3-5,8-9H2,(H2,21,22).
What are the key properties of 5-amino-2-[[3-(trifluoromethyl)cyclohexyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
5-amino-2-[[3-(trifluoromethyl)cyclohexyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one has a molecular weight of 365.36 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[3-(trifluoromethyl)cyclohexyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one is sourced from PubChem (CID 143601684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).