[(1-dodecyltriazol-4-yl)-phenylmethyl] prop-2-enoate

C24H35N3O2 — CID 89169641

IUPAC[(1-dodecyltriazol-4-yl)-phenylmethyl] prop-2-enoate
SMILESC=CC(=O)OC(c1ccccc1)c1cn(CCCCCCCCCCCC)nn1
InChIInChI=1S/C24H35N3O2/c1-3-5-6-7-8-9-10-11-12-16-19-27-20-22(25-26-27)24(29-23(28)4-2)21-17-14-13-15-18-21/h4,13-15,17-18,20,24H,2-3,5-12,16,19H2,1H3
InChIKeyNFZRJKKNMSEUQI-UHFFFAOYSA-N
MW397.56 g/mol
LogP6.02
Rot. Bonds15

About [(1-dodecyltriazol-4-yl)-phenylmethyl] prop-2-enoate

[(1-dodecyltriazol-4-yl)-phenylmethyl] prop-2-enoate (PubChem CID 89169641) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is [(1-dodecyltriazol-4-yl)-phenylmethyl] prop-2-enoate.

Molecular Properties

Compound Name[(1-dodecyltriazol-4-yl)-phenylmethyl] prop-2-enoate
PubChem CID89169641
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name[(1-dodecyltriazol-4-yl)-phenylmethyl] prop-2-enoate
SMILESC=CC(=O)OC(c1ccccc1)c1cn(CCCCCCCCCCCC)nn1
InChIInChI=1S/C24H35N3O2/c1-3-5-6-7-8-9-10-11-12-16-19-27-20-22(25-26-27)24(29-23(28)4-2)21-17-14-13-15-18-21/h4,13-15,17-18,20,24H,2-3,5-12,16,19H2,1H3
InChIKeyNFZRJKKNMSEUQI-UHFFFAOYSA-N
XLogP6.02
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1-dodecyltriazol-4-yl)-phenylmethyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1-dodecyltriazol-4-yl)-phenylmethyl] prop-2-enoate?
The IUPAC name of [(1-dodecyltriazol-4-yl)-phenylmethyl] prop-2-enoate (CID 89169641) is [(1-dodecyltriazol-4-yl)-phenylmethyl] prop-2-enoate.
What is the SMILES notation for [(1-dodecyltriazol-4-yl)-phenylmethyl] prop-2-enoate?
The canonical SMILES for [(1-dodecyltriazol-4-yl)-phenylmethyl] prop-2-enoate is C=CC(=O)OC(c1ccccc1)c1cn(CCCCCCCCCCCC)nn1.
What is the InChIKey of [(1-dodecyltriazol-4-yl)-phenylmethyl] prop-2-enoate?
The InChIKey is NFZRJKKNMSEUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-3-5-6-7-8-9-10-11-12-16-19-27-20-22(25-26-27)24(29-23(28)4-2)21-17-14-13-15-18-21/h4,13-15,17-18,20,24H,2-3,5-12,16,19H2,1H3.
What are the key properties of [(1-dodecyltriazol-4-yl)-phenylmethyl] prop-2-enoate?
[(1-dodecyltriazol-4-yl)-phenylmethyl] prop-2-enoate has a molecular weight of 397.56 g/mol, XLogP of 6.02, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-dodecyltriazol-4-yl)-phenylmethyl] prop-2-enoate is sourced from PubChem (CID 89169641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).