2-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-4-yl]-N-ethylacetamide

C21H22ClN5O — CID 70979130

IUPAC2-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-4-yl]-N-ethylacetamide
SMILESCCNC(=O)CC1CN(c2ccc(Cl)cc2)c2ccccc2-n2c(C)nnc21
InChIInChI=1S/C21H22ClN5O/c1-3-23-20(28)12-15-13-26(17-10-8-16(22)9-11-17)18-6-4-5-7-19(18)27-14(2)24-25-21(15)27/h4-11,15H,3,12-13H2,1-2H3,(H,23,28)
InChIKeyQSNIEZHAVWGVBS-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.99
Rot. Bonds4

About 2-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-4-yl]-N-ethylacetamide

2-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-4-yl]-N-ethylacetamide (PubChem CID 70979130) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-4-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-4-yl]-N-ethylacetamide
PubChem CID70979130
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name2-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-4-yl]-N-ethylacetamide
SMILESCCNC(=O)CC1CN(c2ccc(Cl)cc2)c2ccccc2-n2c(C)nnc21
InChIInChI=1S/C21H22ClN5O/c1-3-23-20(28)12-15-13-26(17-10-8-16(22)9-11-17)18-6-4-5-7-19(18)27-14(2)24-25-21(15)27/h4-11,15H,3,12-13H2,1-2H3,(H,23,28)
InChIKeyQSNIEZHAVWGVBS-UHFFFAOYSA-N
XLogP3.99
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-4-yl]-N-ethylacetamide?
The IUPAC name of 2-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-4-yl]-N-ethylacetamide (CID 70979130) is 2-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-4-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-4-yl]-N-ethylacetamide?
The canonical SMILES for 2-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-4-yl]-N-ethylacetamide is CCNC(=O)CC1CN(c2ccc(Cl)cc2)c2ccccc2-n2c(C)nnc21.
What is the InChIKey of 2-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-4-yl]-N-ethylacetamide?
The InChIKey is QSNIEZHAVWGVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-3-23-20(28)12-15-13-26(17-10-8-16(22)9-11-17)18-6-4-5-7-19(18)27-14(2)24-25-21(15)27/h4-11,15H,3,12-13H2,1-2H3,(H,23,28).
What are the key properties of 2-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-4-yl]-N-ethylacetamide?
2-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-4-yl]-N-ethylacetamide has a molecular weight of 395.89 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 70979130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).