ethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate

C31H32N6O4 — CID 160664083

IUPACethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C.CCOC(=O)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1C
InChIInChI=1S/C25H23N3O2.C6H9N3O2/c1-3-30-24(29)23-19(2)26-28(27-23)25(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;1-3-11-6(10)5-4(2)7-9-8-5/h4-18H,3H2,1-2H3;3H2,1-2H3,(H,7,8,9)
InChIKeyRMBDWJLKEHOZJI-UHFFFAOYSA-N
MW552.64 g/mol
LogP4.89
Rot. Bonds8

About ethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate

ethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate (PubChem CID 160664083) has the molecular formula C31H32N6O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is ethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate
PubChem CID160664083
Molecular FormulaC31H32N6O4
Molecular Weight552.64 g/mol
Exact Mass552.25
IUPAC Nameethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1C.CCOC(=O)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1C
InChIInChI=1S/C25H23N3O2.C6H9N3O2/c1-3-30-24(29)23-19(2)26-28(27-23)25(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;1-3-11-6(10)5-4(2)7-9-8-5/h4-18H,3H2,1-2H3;3H2,1-2H3,(H,7,8,9)
InChIKeyRMBDWJLKEHOZJI-UHFFFAOYSA-N
XLogP4.89
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate (CID 160664083) is ethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate is CCOC(=O)c1n[nH]nc1C.CCOC(=O)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1C.
What is the InChIKey of ethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate?
The InChIKey is RMBDWJLKEHOZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2.C6H9N3O2/c1-3-30-24(29)23-19(2)26-28(27-23)25(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;1-3-11-6(10)5-4(2)7-9-8-5/h4-18H,3H2,1-2H3;3H2,1-2H3,(H,7,8,9).
What are the key properties of ethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate?
ethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate has a molecular weight of 552.64 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2H-triazole-4-carboxylate;ethyl 5-methyl-2-trityltriazole-4-carboxylate is sourced from PubChem (CID 160664083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).