3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid

C17H14N6O3 — CID 68894801

IUPAC3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid
SMILESCc1c(Cn2nnc3c(-c4ccco4)nc(N)nc32)cccc1C(=O)O
InChIInChI=1S/C17H14N6O3/c1-9-10(4-2-5-11(9)16(24)25)8-23-15-14(21-22-23)13(19-17(18)20-15)12-6-3-7-26-12/h2-7H,8H2,1H3,(H,24,25)(H2,18,19,20)
InChIKeySCOMNJBBMWBIQU-UHFFFAOYSA-N
MW350.34 g/mol
LogP2.12
Rot. Bonds4

About 3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid

3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid (PubChem CID 68894801) has the molecular formula C17H14N6O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is 3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid
PubChem CID68894801
Molecular FormulaC17H14N6O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Name3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid
SMILESCc1c(Cn2nnc3c(-c4ccco4)nc(N)nc32)cccc1C(=O)O
InChIInChI=1S/C17H14N6O3/c1-9-10(4-2-5-11(9)16(24)25)8-23-15-14(21-22-23)13(19-17(18)20-15)12-6-3-7-26-12/h2-7H,8H2,1H3,(H,24,25)(H2,18,19,20)
InChIKeySCOMNJBBMWBIQU-UHFFFAOYSA-N
XLogP2.12
TPSA132.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid?
The IUPAC name of 3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid (CID 68894801) is 3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid is Cc1c(Cn2nnc3c(-c4ccco4)nc(N)nc32)cccc1C(=O)O.
What is the InChIKey of 3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid?
The InChIKey is SCOMNJBBMWBIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O3/c1-9-10(4-2-5-11(9)16(24)25)8-23-15-14(21-22-23)13(19-17(18)20-15)12-6-3-7-26-12/h2-7H,8H2,1H3,(H,24,25)(H2,18,19,20).
What are the key properties of 3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid?
3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid has a molecular weight of 350.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 68894801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).