ethyl (E)-5-(1-propan-2-yltriazol-4-yl)pent-2-enoate

C12H19N3O2 — CID 140750346

IUPACethyl (E)-5-(1-propan-2-yltriazol-4-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/CCc1cn(C(C)C)nn1
InChIInChI=1S/C12H19N3O2/c1-4-17-12(16)8-6-5-7-11-9-15(10(2)3)14-13-11/h6,8-10H,4-5,7H2,1-3H3/b8-6+
InChIKeyTULIQIYTJTXKPO-SOFGYWHQSA-N
MW237.30 g/mol
LogP1.91
Rot. Bonds6

About ethyl (E)-5-(1-propan-2-yltriazol-4-yl)pent-2-enoate

ethyl (E)-5-(1-propan-2-yltriazol-4-yl)pent-2-enoate (PubChem CID 140750346) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl (E)-5-(1-propan-2-yltriazol-4-yl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-(1-propan-2-yltriazol-4-yl)pent-2-enoate
PubChem CID140750346
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl (E)-5-(1-propan-2-yltriazol-4-yl)pent-2-enoate
SMILESCCOC(=O)/C=C/CCc1cn(C(C)C)nn1
InChIInChI=1S/C12H19N3O2/c1-4-17-12(16)8-6-5-7-11-9-15(10(2)3)14-13-11/h6,8-10H,4-5,7H2,1-3H3/b8-6+
InChIKeyTULIQIYTJTXKPO-SOFGYWHQSA-N
XLogP1.91
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(1-propan-2-yltriazol-4-yl)butan-2-one
CID 118041108
10-(1-propan-2-yltriazol-4-yl)decan-2-one
CID 171604521
9-(1-propan-2-yltriazol-4-yl)nonanoyl iodide
CID 164864596
2-[5-(1-propan-2-yltriazol-4-yl)pentyl]propanedioic acid
CID 172570749
2-[4-(2-hydroxyethyl)triazol-1-yl]propanamide
CID 62401695
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
ethyl 5-(4-methoxyphenyl)pent-2-enoate
CID 66971568
ethyl (E)-5-(3-methylphenyl)pent-2-enoate
CID 140750372
ethyl (E)-7-hydroxyoct-2-enoate
CID 5368922
2-[4-(2-hydroxyethyl)triazol-1-yl]butanamide
CID 62901797
N-propan-2-yl-2-(1-propan-2-yltriazol-4-yl)acetamide
CID 155773037
ethyl (E)-5-iodopent-2-enoate
CID 88671590

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(1-propan-2-yltriazol-4-yl)pent-2-enoate?
The IUPAC name of ethyl (E)-5-(1-propan-2-yltriazol-4-yl)pent-2-enoate (CID 140750346) is ethyl (E)-5-(1-propan-2-yltriazol-4-yl)pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-(1-propan-2-yltriazol-4-yl)pent-2-enoate?
The canonical SMILES for ethyl (E)-5-(1-propan-2-yltriazol-4-yl)pent-2-enoate is CCOC(=O)/C=C/CCc1cn(C(C)C)nn1.
What is the InChIKey of ethyl (E)-5-(1-propan-2-yltriazol-4-yl)pent-2-enoate?
The InChIKey is TULIQIYTJTXKPO-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-4-17-12(16)8-6-5-7-11-9-15(10(2)3)14-13-11/h6,8-10H,4-5,7H2,1-3H3/b8-6+.
What are the key properties of ethyl (E)-5-(1-propan-2-yltriazol-4-yl)pent-2-enoate?
ethyl (E)-5-(1-propan-2-yltriazol-4-yl)pent-2-enoate has a molecular weight of 237.30 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(1-propan-2-yltriazol-4-yl)pent-2-enoate is sourced from PubChem (CID 140750346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).