2-morpholin-4-yl-8-(trifluoromethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

C20H17F6N9O — CID 168985142

IUPAC2-morpholin-4-yl-8-(trifluoromethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESFC(F)(F)c1ccc(-c2n[nH]c(CNc3nc(N4CCOCC4)nc4c(C(F)(F)F)cnn34)n2)cc1
InChIInChI=1S/C20H17F6N9O/c21-19(22,23)12-3-1-11(2-4-12)15-29-14(32-33-15)10-27-17-31-18(34-5-7-36-8-6-34)30-16-13(20(24,25)26)9-28-35(16)17/h1-4,9H,5-8,10H2,(H,27,30,31)(H,29,32,33)
InChIKeyXZOZZZKUTNRWAP-UHFFFAOYSA-N
MW513.41 g/mol
LogP3.40
Rot. Bonds5

About 2-morpholin-4-yl-8-(trifluoromethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

2-morpholin-4-yl-8-(trifluoromethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 168985142) has the molecular formula C20H17F6N9O and a molecular weight of 513.41 g/mol. Its IUPAC name is 2-morpholin-4-yl-8-(trifluoromethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name2-morpholin-4-yl-8-(trifluoromethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID168985142
Molecular FormulaC20H17F6N9O
Molecular Weight513.41 g/mol
Exact Mass513.15
IUPAC Name2-morpholin-4-yl-8-(trifluoromethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESFC(F)(F)c1ccc(-c2n[nH]c(CNc3nc(N4CCOCC4)nc4c(C(F)(F)F)cnn34)n2)cc1
InChIInChI=1S/C20H17F6N9O/c21-19(22,23)12-3-1-11(2-4-12)15-29-14(32-33-15)10-27-17-31-18(34-5-7-36-8-6-34)30-16-13(20(24,25)26)9-28-35(16)17/h1-4,9H,5-8,10H2,(H,27,30,31)(H,29,32,33)
InChIKeyXZOZZZKUTNRWAP-UHFFFAOYSA-N
XLogP3.40
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-8-(trifluoromethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of 2-morpholin-4-yl-8-(trifluoromethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 168985142) is 2-morpholin-4-yl-8-(trifluoromethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for 2-morpholin-4-yl-8-(trifluoromethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for 2-morpholin-4-yl-8-(trifluoromethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine is FC(F)(F)c1ccc(-c2n[nH]c(CNc3nc(N4CCOCC4)nc4c(C(F)(F)F)cnn34)n2)cc1.
What is the InChIKey of 2-morpholin-4-yl-8-(trifluoromethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is XZOZZZKUTNRWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N9O/c21-19(22,23)12-3-1-11(2-4-12)15-29-14(32-33-15)10-27-17-31-18(34-5-7-36-8-6-34)30-16-13(20(24,25)26)9-28-35(16)17/h1-4,9H,5-8,10H2,(H,27,30,31)(H,29,32,33).
What are the key properties of 2-morpholin-4-yl-8-(trifluoromethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
2-morpholin-4-yl-8-(trifluoromethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 513.41 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-8-(trifluoromethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 168985142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).