1-[[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid

C23H21N5O4 — CID 154610021

IUPAC1-[[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESCCOc1cc(-c2cccc(CC3(C(=O)O)CC3)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C23H21N5O4/c1-2-32-17-11-15(14-5-3-4-13(10-14)12-23(8-9-23)22(30)31)6-7-16(17)19-24-20-18(21(29)25-19)26-28-27-20/h3-7,10-11H,2,8-9,12H2,1H3,(H,30,31)(H2,24,25,26,27,28,29)
InChIKeyGZDRPBXLUSCUHP-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.18
Rot. Bonds7

About 1-[[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid

1-[[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 154610021) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 1-[[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid
PubChem CID154610021
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name1-[[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESCCOc1cc(-c2cccc(CC3(C(=O)O)CC3)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C23H21N5O4/c1-2-32-17-11-15(14-5-3-4-13(10-14)12-23(8-9-23)22(30)31)6-7-16(17)19-24-20-18(21(29)25-19)26-28-27-20/h3-7,10-11H,2,8-9,12H2,1H3,(H,30,31)(H2,24,25,26,27,28,29)
InChIKeyGZDRPBXLUSCUHP-UHFFFAOYSA-N
XLogP3.18
TPSA133.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid (CID 154610021) is 1-[[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid is CCOc1cc(-c2cccc(CC3(C(=O)O)CC3)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.
What is the InChIKey of 1-[[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is GZDRPBXLUSCUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-2-32-17-11-15(14-5-3-4-13(10-14)12-23(8-9-23)22(30)31)6-7-16(17)19-24-20-18(21(29)25-19)26-28-27-20/h3-7,10-11H,2,8-9,12H2,1H3,(H,30,31)(H2,24,25,26,27,28,29).
What are the key properties of 1-[[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid?
1-[[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 431.45 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 154610021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).