ethyl 2-[5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-yl]acetate

C22H24N4O3 — CID 44825495

IUPACethyl 2-[5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-yl]acetate
SMILESCCOC(=O)CC1c2ccccc2-n2nncc2CN1Cc1ccc(OC)cc1
InChIInChI=1S/C22H24N4O3/c1-3-29-22(27)12-21-19-6-4-5-7-20(19)26-17(13-23-24-26)15-25(21)14-16-8-10-18(28-2)11-9-16/h4-11,13,21H,3,12,14-15H2,1-2H3
InChIKeyLRIFLMBEDHSRJN-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.29
Rot. Bonds6

About ethyl 2-[5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-yl]acetate

ethyl 2-[5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-yl]acetate (PubChem CID 44825495) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is ethyl 2-[5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-yl]acetate
PubChem CID44825495
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Nameethyl 2-[5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-yl]acetate
SMILESCCOC(=O)CC1c2ccccc2-n2nncc2CN1Cc1ccc(OC)cc1
InChIInChI=1S/C22H24N4O3/c1-3-29-22(27)12-21-19-6-4-5-7-20(19)26-17(13-23-24-26)15-25(21)14-16-8-10-18(28-2)11-9-16/h4-11,13,21H,3,12,14-15H2,1-2H3
InChIKeyLRIFLMBEDHSRJN-UHFFFAOYSA-N
XLogP3.29
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-yl]acetate?
The IUPAC name of ethyl 2-[5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-yl]acetate (CID 44825495) is ethyl 2-[5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-yl]acetate is CCOC(=O)CC1c2ccccc2-n2nncc2CN1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-yl]acetate?
The InChIKey is LRIFLMBEDHSRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-3-29-22(27)12-21-19-6-4-5-7-20(19)26-17(13-23-24-26)15-25(21)14-16-8-10-18(28-2)11-9-16/h4-11,13,21H,3,12,14-15H2,1-2H3.
What are the key properties of ethyl 2-[5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-yl]acetate?
ethyl 2-[5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-yl]acetate has a molecular weight of 392.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(4-methoxyphenyl)methyl]-4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-6-yl]acetate is sourced from PubChem (CID 44825495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).