benzyl 2-[4-(prop-2-ynylcarbamoyl)triazol-1-yl]acetate

C15H14N4O3 — CID 51349925

IUPACbenzyl 2-[4-(prop-2-ynylcarbamoyl)triazol-1-yl]acetate
SMILESC#CCNC(=O)c1cn(CC(=O)OCc2ccccc2)nn1
InChIInChI=1S/C15H14N4O3/c1-2-8-16-15(21)13-9-19(18-17-13)10-14(20)22-11-12-6-4-3-5-7-12/h1,3-7,9H,8,10-11H2,(H,16,21)
InChIKeyCMIYNIXENDIMLJ-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.38
Rot. Bonds6

About benzyl 2-[4-(prop-2-ynylcarbamoyl)triazol-1-yl]acetate

benzyl 2-[4-(prop-2-ynylcarbamoyl)triazol-1-yl]acetate (PubChem CID 51349925) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is benzyl 2-[4-(prop-2-ynylcarbamoyl)triazol-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-(prop-2-ynylcarbamoyl)triazol-1-yl]acetate
PubChem CID51349925
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Namebenzyl 2-[4-(prop-2-ynylcarbamoyl)triazol-1-yl]acetate
SMILESC#CCNC(=O)c1cn(CC(=O)OCc2ccccc2)nn1
InChIInChI=1S/C15H14N4O3/c1-2-8-16-15(21)13-9-19(18-17-13)10-14(20)22-11-12-6-4-3-5-7-12/h1,3-7,9H,8,10-11H2,(H,16,21)
InChIKeyCMIYNIXENDIMLJ-UHFFFAOYSA-N
XLogP0.38
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 2-[4-(prop-2-ynylcarbamoyl)triazol-1-yl]acetate 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 benzyl 2-[4-(prop-2-ynylcarbamoyl)triazol-1-yl]acetate?
The IUPAC name of benzyl 2-[4-(prop-2-ynylcarbamoyl)triazol-1-yl]acetate (CID 51349925) is benzyl 2-[4-(prop-2-ynylcarbamoyl)triazol-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-(prop-2-ynylcarbamoyl)triazol-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-(prop-2-ynylcarbamoyl)triazol-1-yl]acetate is C#CCNC(=O)c1cn(CC(=O)OCc2ccccc2)nn1.
What is the InChIKey of benzyl 2-[4-(prop-2-ynylcarbamoyl)triazol-1-yl]acetate?
The InChIKey is CMIYNIXENDIMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-2-8-16-15(21)13-9-19(18-17-13)10-14(20)22-11-12-6-4-3-5-7-12/h1,3-7,9H,8,10-11H2,(H,16,21).
What are the key properties of benzyl 2-[4-(prop-2-ynylcarbamoyl)triazol-1-yl]acetate?
benzyl 2-[4-(prop-2-ynylcarbamoyl)triazol-1-yl]acetate has a molecular weight of 298.30 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(prop-2-ynylcarbamoyl)triazol-1-yl]acetate is sourced from PubChem (CID 51349925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).