ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate

C14H17N3O2 — CID 103104608

IUPACethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(C)C)c1-c1ccccc1
InChIInChI=1S/C14H17N3O2/c1-4-19-14(18)12-13(11-8-6-5-7-9-11)17(10(2)3)16-15-12/h5-10H,4H2,1-3H3
InChIKeyVZCAGXDSDRNSBT-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.70
Rot. Bonds4

About ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate

ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate (PubChem CID 103104608) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
PubChem CID103104608
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nameethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(C)C)c1-c1ccccc1
InChIInChI=1S/C14H17N3O2/c1-4-19-14(18)12-13(11-8-6-5-7-9-11)17(10(2)3)16-15-12/h5-10H,4H2,1-3H3
InChIKeyVZCAGXDSDRNSBT-UHFFFAOYSA-N
XLogP2.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate (CID 103104608) is ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(C(C)C)c1-c1ccccc1.
What is the InChIKey of ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate?
The InChIKey is VZCAGXDSDRNSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-4-19-14(18)12-13(11-8-6-5-7-9-11)17(10(2)3)16-15-12/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate?
ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103104608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).