naphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C19H16N4O2 — CID 46403707

IUPACnaphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCc2cccc3ccccc23)cnc2ncnn12
InChIInChI=1S/C19H16N4O2/c1-2-17-16(10-20-19-21-12-22-23(17)19)18(24)25-11-14-8-5-7-13-6-3-4-9-15(13)14/h3-10,12H,2,11H2,1H3
InChIKeyLMDUMMXKSYQTHU-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.20
Rot. Bonds4

About naphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

naphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 46403707) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID46403707
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Namenaphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCc2cccc3ccccc23)cnc2ncnn12
InChIInChI=1S/C19H16N4O2/c1-2-17-16(10-20-19-21-12-22-23(17)19)18(24)25-11-14-8-5-7-13-6-3-4-9-15(13)14/h3-10,12H,2,11H2,1H3
InChIKeyLMDUMMXKSYQTHU-UHFFFAOYSA-N
XLogP3.20
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 46403707) is naphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCc1c(C(=O)OCc2cccc3ccccc23)cnc2ncnn12.
What is the InChIKey of naphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is LMDUMMXKSYQTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-2-17-16(10-20-19-21-12-22-23(17)19)18(24)25-11-14-8-5-7-13-6-3-4-9-15(13)14/h3-10,12H,2,11H2,1H3.
What are the key properties of naphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
naphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46403707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).