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

C15H18N4O2 — CID 46902449

IUPAC2-methylpropyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)COC(=O)N1Cc2ccccc2-n2nncc2C1
InChIInChI=1S/C15H18N4O2/c1-11(2)10-21-15(20)18-8-12-5-3-4-6-14(12)19-13(9-18)7-16-17-19/h3-7,11H,8-10H2,1-2H3
InChIKeyCOIWPLXBOOTTAK-UHFFFAOYSA-N
MW286.34 g/mol
LogP2.38
Rot. Bonds2

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

2-methylpropyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 46902449) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 2-methylpropyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate
PubChem CID46902449
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name2-methylpropyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)COC(=O)N1Cc2ccccc2-n2nncc2C1
InChIInChI=1S/C15H18N4O2/c1-11(2)10-21-15(20)18-8-12-5-3-4-6-14(12)19-13(9-18)7-16-17-19/h3-7,11H,8-10H2,1-2H3
InChIKeyCOIWPLXBOOTTAK-UHFFFAOYSA-N
XLogP2.38
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of 2-methylpropyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate (CID 46902449) is 2-methylpropyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate is CC(C)COC(=O)N1Cc2ccccc2-n2nncc2C1.
What is the InChIKey of 2-methylpropyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate?
The InChIKey is COIWPLXBOOTTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-11(2)10-21-15(20)18-8-12-5-3-4-6-14(12)19-13(9-18)7-16-17-19/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 2-methylpropyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate?
2-methylpropyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 286.34 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 46902449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).