8-chloro-2-ethyl-4-methoxy-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine

C19H17ClN4O — CID 21413370

IUPAC8-chloro-2-ethyl-4-methoxy-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine
SMILESCCc1nc2n(n1)-c1ccc(Cl)cc1C(c1ccccc1)=NC2OC
InChIInChI=1S/C19H17ClN4O/c1-3-16-21-18-19(25-2)22-17(12-7-5-4-6-8-12)14-11-13(20)9-10-15(14)24(18)23-16/h4-11,19H,3H2,1-2H3
InChIKeyAEOBSHYQCMZQAS-UHFFFAOYSA-N
MW352.83 g/mol
LogP3.98
Rot. Bonds3

About 8-chloro-2-ethyl-4-methoxy-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine

8-chloro-2-ethyl-4-methoxy-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine (PubChem CID 21413370) has the molecular formula C19H17ClN4O and a molecular weight of 352.83 g/mol. Its IUPAC name is 8-chloro-2-ethyl-4-methoxy-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-2-ethyl-4-methoxy-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine
PubChem CID21413370
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC Name8-chloro-2-ethyl-4-methoxy-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine
SMILESCCc1nc2n(n1)-c1ccc(Cl)cc1C(c1ccccc1)=NC2OC
InChIInChI=1S/C19H17ClN4O/c1-3-16-21-18-19(25-2)22-17(12-7-5-4-6-8-12)14-11-13(20)9-10-15(14)24(18)23-16/h4-11,19H,3H2,1-2H3
InChIKeyAEOBSHYQCMZQAS-UHFFFAOYSA-N
XLogP3.98
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate
CID 21413393
(2-carbamoyl-8-chloro-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl) benzoate
CID 21413349
8-chloro-4-hydroxy-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide
CID 21413379
[(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 40536221
1-(8-chloro-1-ethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-N,N-dimethylmethanamine
CID 12560623
7-chloro-1-methyl-5-phenyl-3-propyl-3H-1,4-benzodiazepin-2-one
CID 11823602
[7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate
CID 154107882
8-chloro-3-methoxy-1-phenyl-3H-2-benzazepine
CID 13271768
3-(2-aminoethyl)-7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 167076834
(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate
CID 14643241
[8-chloro-6-(2-chlorophenyl)-2-(methylcarbamoyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate
CID 21413400
8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine-2-carboxamide
CID 57236670

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-ethyl-4-methoxy-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-2-ethyl-4-methoxy-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine (CID 21413370) is 8-chloro-2-ethyl-4-methoxy-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-2-ethyl-4-methoxy-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-2-ethyl-4-methoxy-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine is CCc1nc2n(n1)-c1ccc(Cl)cc1C(c1ccccc1)=NC2OC.
What is the InChIKey of 8-chloro-2-ethyl-4-methoxy-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine?
The InChIKey is AEOBSHYQCMZQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O/c1-3-16-21-18-19(25-2)22-17(12-7-5-4-6-8-12)14-11-13(20)9-10-15(14)24(18)23-16/h4-11,19H,3H2,1-2H3.
What are the key properties of 8-chloro-2-ethyl-4-methoxy-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine?
8-chloro-2-ethyl-4-methoxy-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine has a molecular weight of 352.83 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-ethyl-4-methoxy-6-phenyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 21413370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).