methyl 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-propan-2-yltriazole-4-carboxylate

C16H19N3O2 — CID 102644028

IUPACmethyl 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC2Cc3ccccc32)c1C(C)C
InChIInChI=1S/C16H19N3O2/c1-10(2)15-14(16(20)21-3)17-18-19(15)9-12-8-11-6-4-5-7-13(11)12/h4-7,10,12H,8-9H2,1-3H3
InChIKeyISYKKLBPQQKGEU-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.53
Rot. Bonds4

About methyl 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-propan-2-yltriazole-4-carboxylate

methyl 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-propan-2-yltriazole-4-carboxylate (PubChem CID 102644028) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is methyl 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-propan-2-yltriazole-4-carboxylate
PubChem CID102644028
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Namemethyl 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-propan-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC2Cc3ccccc32)c1C(C)C
InChIInChI=1S/C16H19N3O2/c1-10(2)15-14(16(20)21-3)17-18-19(15)9-12-8-11-6-4-5-7-13(11)12/h4-7,10,12H,8-9H2,1-3H3
InChIKeyISYKKLBPQQKGEU-UHFFFAOYSA-N
XLogP2.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-propan-2-yltriazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-propan-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-propan-2-yltriazole-4-carboxylate (CID 102644028) is methyl 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-propan-2-yltriazole-4-carboxylate is COC(=O)c1nnn(CC2Cc3ccccc32)c1C(C)C.
What is the InChIKey of methyl 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is ISYKKLBPQQKGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-10(2)15-14(16(20)21-3)17-18-19(15)9-12-8-11-6-4-5-7-13(11)12/h4-7,10,12H,8-9H2,1-3H3.
What are the key properties of methyl 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-propan-2-yltriazole-4-carboxylate?
methyl 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 102644028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).