cis-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxylic acid

C18H19N5O3 — CID 159578665

About cis-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 159578665) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxylic acid
• PubChem CID: 159578665
• Molecular Formula: C18H19N5O3
• Molecular Weight: 353.38 g/mol
• Exact Mass: 353.15
• IUPAC Name: cis-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxylic acid
• SMILES: COc1ccc(-n2nnc3cnc(C[C@H]4CC[C@@H](C(=O)O)C4)nc32)cc1
• InChI: InChI=1S/C18H19N5O3/c1-26-14-6-4-13(5-7-14)23-17-15(21-22-23)10-19-16(20-17)9-11-2-3-12(8-11)18(24)25/h4-7,10-12H,2-3,8-9H2,1H3,(H,24,25)/t11-,12+/m0/s1
• InChIKey: MISOQHJAESQKCT-NWDGAFQWSA-N
• XLogP: 2.26
• TPSA: 103.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.38
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxylic acid (CID 159578665) is cis-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxylic acid is COc1ccc(-n2nnc3cnc(C[C@H]4CC[C@@H](C(=O)O)C4)nc32)cc1.

What is the InChIKey of cis-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxylic acid?

The InChIKey is MISOQHJAESQKCT-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-26-14-6-4-13(5-7-14)23-17-15(21-22-23)10-19-16(20-17)9-11-2-3-12(8-11)18(24)25/h4-7,10-12H,2-3,8-9H2,1H3,(H,24,25)/t11-,12+/m0/s1.

What are the key properties of cis-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxylic acid?

cis-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 353.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 159578665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).