methyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate

C12H12N4O2 — CID 46902448

IUPACmethyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate
SMILESCOC(=O)N1Cc2ccccc2-n2nncc2C1
InChIInChI=1S/C12H12N4O2/c1-18-12(17)15-7-9-4-2-3-5-11(9)16-10(8-15)6-13-14-16/h2-6H,7-8H2,1H3
InChIKeyPWVLXPGFVGHRGZ-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.35
Rot. Bonds

About methyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate

methyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 46902448) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate
PubChem CID46902448
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Namemethyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate
SMILESCOC(=O)N1Cc2ccccc2-n2nncc2C1
InChIInChI=1S/C12H12N4O2/c1-18-12(17)15-7-9-4-2-3-5-11(9)16-10(8-15)6-13-14-16/h2-6H,7-8H2,1H3
InChIKeyPWVLXPGFVGHRGZ-UHFFFAOYSA-N
XLogP1.35
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of methyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate (CID 46902448) is methyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for methyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for methyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate is COC(=O)N1Cc2ccccc2-n2nncc2C1.
What is the InChIKey of methyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate?
The InChIKey is PWVLXPGFVGHRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-18-12(17)15-7-9-4-2-3-5-11(9)16-10(8-15)6-13-14-16/h2-6H,7-8H2,1H3.
What are the key properties of methyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate?
methyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 46902448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).