ethyl 1-methyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole-3-carboxylate

C16H19N3O2 — CID 107127655

IUPACethyl 1-methyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C2CCc3ccccc3C2)n(C)n1
InChIInChI=1S/C16H19N3O2/c1-3-21-16(20)14-17-15(19(2)18-14)13-9-8-11-6-4-5-7-12(11)10-13/h4-7,13H,3,8-10H2,1-2H3
InChIKeyMFARRQQDRHQNMP-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.26
Rot. Bonds3

About ethyl 1-methyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole-3-carboxylate

ethyl 1-methyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole-3-carboxylate (PubChem CID 107127655) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is ethyl 1-methyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole-3-carboxylate
PubChem CID107127655
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nameethyl 1-methyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C2CCc3ccccc3C2)n(C)n1
InChIInChI=1S/C16H19N3O2/c1-3-21-16(20)14-17-15(19(2)18-14)13-9-8-11-6-4-5-7-12(11)10-13/h4-7,13H,3,8-10H2,1-2H3
InChIKeyMFARRQQDRHQNMP-UHFFFAOYSA-N
XLogP2.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole-3-carboxylate (CID 107127655) is ethyl 1-methyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C2CCc3ccccc3C2)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole-3-carboxylate?
The InChIKey is MFARRQQDRHQNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-21-16(20)14-17-15(19(2)18-14)13-9-8-11-6-4-5-7-12(11)10-13/h4-7,13H,3,8-10H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole-3-carboxylate?
ethyl 1-methyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole-3-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 107127655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).