prop-2-enyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate

C14H14N4O2 — CID 46902447

IUPACprop-2-enyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1Cc2ccccc2-n2nncc2C1
InChIInChI=1S/C14H14N4O2/c1-2-7-20-14(19)17-9-11-5-3-4-6-13(11)18-12(10-17)8-15-16-18/h2-6,8H,1,7,9-10H2
InChIKeyYGLJRUFBIHEUNG-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.91
Rot. Bonds2

About prop-2-enyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate

prop-2-enyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 46902447) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is prop-2-enyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate
PubChem CID46902447
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Nameprop-2-enyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate
SMILESC=CCOC(=O)N1Cc2ccccc2-n2nncc2C1
InChIInChI=1S/C14H14N4O2/c1-2-7-20-14(19)17-9-11-5-3-4-6-13(11)18-12(10-17)8-15-16-18/h2-6,8H,1,7,9-10H2
InChIKeyYGLJRUFBIHEUNG-UHFFFAOYSA-N
XLogP1.91
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-(2,5-difluoro-4-propan-2-ylphenyl)-1-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-yl)-3-(methylamino)butan-1-one
CID 143837123
aminomethyl 1,3-dihydroisoindole-2-carboxylate
CID 154463636
prop-2-enyl 4-(4-phenylbenzoyl)piperazine-1-carboxylate
CID 108567747
tert-butyl 3-(4-fluorophenyl)-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate
CID 68780314
prop-2-enyl (6aS)-6-hydroxy-2,3-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylate
CID 163667295
prop-2-enyl 3-(benzhydrylideneamino)pyrrolidine-1-carboxylate
CID 20800570
prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67145723
prop-2-enyl 3-oxopyrrolidine-1-carboxylate
CID 15117217
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
sodium 2-prop-2-enoxycarbonylphenolate
CID 66916174
bis(prop-2-enyl) 1,5-bis(naphthalen-2-ylmethyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 102388381
prop-2-enyl 4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carboxylate
CID 3044279

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of prop-2-enyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate (CID 46902447) is prop-2-enyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for prop-2-enyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1Cc2ccccc2-n2nncc2C1.
What is the InChIKey of prop-2-enyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate?
The InChIKey is YGLJRUFBIHEUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-2-7-20-14(19)17-9-11-5-3-4-6-13(11)18-12(10-17)8-15-16-18/h2-6,8H,1,7,9-10H2.
What are the key properties of prop-2-enyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate?
prop-2-enyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 270.29 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 46902447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).