ethyl 1-(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-5-methyltriazole-4-carboxylate

C14H19N7O3 — CID 714272

IUPACethyl 1-(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nc(OC)nc(N3CCCC3)n2)c1C
InChIInChI=1S/C14H19N7O3/c1-4-24-11(22)10-9(2)21(19-18-10)13-15-12(16-14(17-13)23-3)20-7-5-6-8-20/h4-8H2,1-3H3
InChIKeyAMRRBJABVNJUEM-UHFFFAOYSA-N
MW333.35 g/mol
LogP0.55
Rot. Bonds5

About ethyl 1-(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-5-methyltriazole-4-carboxylate

ethyl 1-(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-5-methyltriazole-4-carboxylate (PubChem CID 714272) has the molecular formula C14H19N7O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is ethyl 1-(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-5-methyltriazole-4-carboxylate
PubChem CID714272
Molecular FormulaC14H19N7O3
Molecular Weight333.35 g/mol
Exact Mass333.15
IUPAC Nameethyl 1-(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nc(OC)nc(N3CCCC3)n2)c1C
InChIInChI=1S/C14H19N7O3/c1-4-24-11(22)10-9(2)21(19-18-10)13-15-12(16-14(17-13)23-3)20-7-5-6-8-20/h4-8H2,1-3H3
InChIKeyAMRRBJABVNJUEM-UHFFFAOYSA-N
XLogP0.55
TPSA108.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-5-methyltriazole-4-carboxylate (CID 714272) is ethyl 1-(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-5-methyltriazole-4-carboxylate is CCOC(=O)c1nnn(-c2nc(OC)nc(N3CCCC3)n2)c1C.
What is the InChIKey of ethyl 1-(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-5-methyltriazole-4-carboxylate?
The InChIKey is AMRRBJABVNJUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O3/c1-4-24-11(22)10-9(2)21(19-18-10)13-15-12(16-14(17-13)23-3)20-7-5-6-8-20/h4-8H2,1-3H3.
What are the key properties of ethyl 1-(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-5-methyltriazole-4-carboxylate?
ethyl 1-(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-5-methyltriazole-4-carboxylate has a molecular weight of 333.35 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 714272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).