5-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one

C18H13F2N5O3 — CID 154610143

IUPAC5-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1cc(-c2cc(F)c(O)c(F)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C18H13F2N5O3/c1-2-28-13-7-8(9-5-11(19)15(26)12(20)6-9)3-4-10(13)16-21-17-14(18(27)22-16)23-25-24-17/h3-7,26H,2H2,1H3,(H2,21,22,23,24,25,27)
InChIKeyPYHMSSDZNQGXCP-UHFFFAOYSA-N
MW385.33 g/mol
LogP2.76
Rot. Bonds4

About 5-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one

5-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one (PubChem CID 154610143) has the molecular formula C18H13F2N5O3 and a molecular weight of 385.33 g/mol. Its IUPAC name is 5-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
PubChem CID154610143
Molecular FormulaC18H13F2N5O3
Molecular Weight385.33 g/mol
Exact Mass385.10
IUPAC Name5-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
SMILESCCOc1cc(-c2cc(F)c(O)c(F)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C18H13F2N5O3/c1-2-28-13-7-8(9-5-11(19)15(26)12(20)6-9)3-4-10(13)16-21-17-14(18(27)22-16)23-25-24-17/h3-7,26H,2H2,1H3,(H2,21,22,23,24,25,27)
InChIKeyPYHMSSDZNQGXCP-UHFFFAOYSA-N
XLogP2.76
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one (CID 154610143) is 5-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one is CCOc1cc(-c2cc(F)c(O)c(F)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.
What is the InChIKey of 5-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is PYHMSSDZNQGXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5O3/c1-2-28-13-7-8(9-5-11(19)15(26)12(20)6-9)3-4-10(13)16-21-17-14(18(27)22-16)23-25-24-17/h3-7,26H,2H2,1H3,(H2,21,22,23,24,25,27).
What are the key properties of 5-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one?
5-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 385.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxyphenyl]-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154610143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).