ethyl 3-(cyclopropylmethyl)triazolo[4,5-d]pyrimidine-7-carboxylate

C11H13N5O2 — CID 73425238

IUPACethyl 3-(cyclopropylmethyl)triazolo[4,5-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1ncnc2c1nnn2CC1CC1
InChIInChI=1S/C11H13N5O2/c1-2-18-11(17)9-8-10(13-6-12-9)16(15-14-8)5-7-3-4-7/h6-7H,2-5H2,1H3
InChIKeyAIQSOQFQZZRTKT-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.81
Rot. Bonds4

About ethyl 3-(cyclopropylmethyl)triazolo[4,5-d]pyrimidine-7-carboxylate

ethyl 3-(cyclopropylmethyl)triazolo[4,5-d]pyrimidine-7-carboxylate (PubChem CID 73425238) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is ethyl 3-(cyclopropylmethyl)triazolo[4,5-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-(cyclopropylmethyl)triazolo[4,5-d]pyrimidine-7-carboxylate
PubChem CID73425238
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Nameethyl 3-(cyclopropylmethyl)triazolo[4,5-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1ncnc2c1nnn2CC1CC1
InChIInChI=1S/C11H13N5O2/c1-2-18-11(17)9-8-10(13-6-12-9)16(15-14-8)5-7-3-4-7/h6-7H,2-5H2,1H3
InChIKeyAIQSOQFQZZRTKT-UHFFFAOYSA-N
XLogP0.81
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,2,2-Trifluoroethyl)-3H-[1,2,3]triazolo[4,5-D]pyrimidine-7-carboxylic acid
CID 57537974
Ethyl 7H-purine-6-carboxylate
CID 5863512
ethyl 2-chloro-7H-purine-6-carboxylate
CID 14642256
Ethyl 7-bromo-2-methyl-4-pyrrolidin-1-ylimidazo[5,1-f][1,2,4]triazine-5-carboxylate
CID 134961552
Ethyl 3-(2,2,2-trifluoroethyl)-3H-[1,2,3]triazolo[4,5-D]pyrimidine-7-carboxylate
CID 73425236
ethyl 2-deuterio-7H-purine-6-carboxylate
CID 14642252
ethyl 2-ethoxy-7H-purine-6-carboxylate
CID 14642253
ethyl 2-(dimethylamino)-7H-purine-6-carboxylate
CID 14642255
Ethyl 8-(3-chloropropyl)-9-methylpurine-6-carboxylate
CID 57537713
3-(Cyclopropylmethyl)-3H-[1,2,3]triazolo[4,5-D]pyrimidine-7-carboxylic acid
CID 57537749
Butyl 3-(cyclopropylmethyl)triazolo[4,5-d]pyrimidine-7-carboxylate
CID 57537765
3-Ethyl-3H-[1,2,3]triazolo[4,5-D]pyrimidine-7-carboxylic acid
CID 57537838

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyclopropylmethyl)triazolo[4,5-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 3-(cyclopropylmethyl)triazolo[4,5-d]pyrimidine-7-carboxylate (CID 73425238) is ethyl 3-(cyclopropylmethyl)triazolo[4,5-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 3-(cyclopropylmethyl)triazolo[4,5-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 3-(cyclopropylmethyl)triazolo[4,5-d]pyrimidine-7-carboxylate is CCOC(=O)c1ncnc2c1nnn2CC1CC1.
What is the InChIKey of ethyl 3-(cyclopropylmethyl)triazolo[4,5-d]pyrimidine-7-carboxylate?
The InChIKey is AIQSOQFQZZRTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-2-18-11(17)9-8-10(13-6-12-9)16(15-14-8)5-7-3-4-7/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 3-(cyclopropylmethyl)triazolo[4,5-d]pyrimidine-7-carboxylate?
ethyl 3-(cyclopropylmethyl)triazolo[4,5-d]pyrimidine-7-carboxylate has a molecular weight of 247.26 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyclopropylmethyl)triazolo[4,5-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 73425238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).