ethyl 5-ethyl-3-propan-2-yltriazole-4-carboxylate

C10H17N3O2 — CID 45095011

IUPACethyl 5-ethyl-3-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1c(CC)nnn1C(C)C
InChIInChI=1S/C10H17N3O2/c1-5-8-9(10(14)15-6-2)13(7(3)4)12-11-8/h7H,5-6H2,1-4H3
InChIKeyHXCQEYTUGPFLLY-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.60
Rot. Bonds4

About ethyl 5-ethyl-3-propan-2-yltriazole-4-carboxylate

ethyl 5-ethyl-3-propan-2-yltriazole-4-carboxylate (PubChem CID 45095011) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 5-ethyl-3-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-3-propan-2-yltriazole-4-carboxylate
PubChem CID45095011
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nameethyl 5-ethyl-3-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1c(CC)nnn1C(C)C
InChIInChI=1S/C10H17N3O2/c1-5-8-9(10(14)15-6-2)13(7(3)4)12-11-8/h7H,5-6H2,1-4H3
InChIKeyHXCQEYTUGPFLLY-UHFFFAOYSA-N
XLogP1.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-3-propan-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 5-ethyl-3-propan-2-yltriazole-4-carboxylate (CID 45095011) is ethyl 5-ethyl-3-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-3-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 5-ethyl-3-propan-2-yltriazole-4-carboxylate is CCOC(=O)c1c(CC)nnn1C(C)C.
What is the InChIKey of ethyl 5-ethyl-3-propan-2-yltriazole-4-carboxylate?
The InChIKey is HXCQEYTUGPFLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-5-8-9(10(14)15-6-2)13(7(3)4)12-11-8/h7H,5-6H2,1-4H3.
What are the key properties of ethyl 5-ethyl-3-propan-2-yltriazole-4-carboxylate?
ethyl 5-ethyl-3-propan-2-yltriazole-4-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-3-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 45095011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).