1-[3-[[3-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanol

C20H19FN6O — CID 3231409

IUPAC1-[3-[[3-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanol
SMILESCc1nc(Nc2cccc(C(C)O)c2)c2nnn(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C20H19FN6O/c1-12(28)15-4-3-5-17(10-15)24-19-18-20(23-13(2)22-19)27(26-25-18)11-14-6-8-16(21)9-7-14/h3-10,12,28H,11H2,1-2H3,(H,22,23,24)
InChIKeyUAQUAFUZMDQOHC-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.51
Rot. Bonds5

About 1-[3-[[3-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanol

1-[3-[[3-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanol (PubChem CID 3231409) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is 1-[3-[[3-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-[[3-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanol
PubChem CID3231409
Molecular FormulaC20H19FN6O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name1-[3-[[3-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanol
SMILESCc1nc(Nc2cccc(C(C)O)c2)c2nnn(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C20H19FN6O/c1-12(28)15-4-3-5-17(10-15)24-19-18-20(23-13(2)22-19)27(26-25-18)11-14-6-8-16(21)9-7-14/h3-10,12,28H,11H2,1-2H3,(H,22,23,24)
InChIKeyUAQUAFUZMDQOHC-UHFFFAOYSA-N
XLogP3.51
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanol?
The IUPAC name of 1-[3-[[3-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanol (CID 3231409) is 1-[3-[[3-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanol.
What is the SMILES notation for 1-[3-[[3-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanol?
The canonical SMILES for 1-[3-[[3-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanol is Cc1nc(Nc2cccc(C(C)O)c2)c2nnn(Cc3ccc(F)cc3)c2n1.
What is the InChIKey of 1-[3-[[3-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanol?
The InChIKey is UAQUAFUZMDQOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O/c1-12(28)15-4-3-5-17(10-15)24-19-18-20(23-13(2)22-19)27(26-25-18)11-14-6-8-16(21)9-7-14/h3-10,12,28H,11H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[3-[[3-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanol?
1-[3-[[3-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanol has a molecular weight of 378.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[(4-fluorophenyl)methyl]-5-methyltriazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]ethanol is sourced from PubChem (CID 3231409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).