8-chloro-6-ethyl-1-(3-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C19H17ClN4O — CID 57390445

IUPAC8-chloro-6-ethyl-1-(3-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCCC1=NCc2nnc(-c3cccc(OC)c3)n2-c2ccc(Cl)cc21
InChIInChI=1S/C19H17ClN4O/c1-3-16-15-10-13(20)7-8-17(15)24-18(11-21-16)22-23-19(24)12-5-4-6-14(9-12)25-2/h4-10H,3,11H2,1-2H3
InChIKeyDZKRHOGSGQVFSC-UHFFFAOYSA-N
MW352.83 g/mol
LogP4.31
Rot. Bonds3

About 8-chloro-6-ethyl-1-(3-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-6-ethyl-1-(3-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 57390445) has the molecular formula C19H17ClN4O and a molecular weight of 352.83 g/mol. Its IUPAC name is 8-chloro-6-ethyl-1-(3-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-6-ethyl-1-(3-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID57390445
Molecular FormulaC19H17ClN4O
Molecular Weight352.83 g/mol
Exact Mass352.11
IUPAC Name8-chloro-6-ethyl-1-(3-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCCC1=NCc2nnc(-c3cccc(OC)c3)n2-c2ccc(Cl)cc21
InChIInChI=1S/C19H17ClN4O/c1-3-16-15-10-13(20)7-8-17(15)24-18(11-21-16)22-23-19(24)12-5-4-6-14(9-12)25-2/h4-10H,3,11H2,1-2H3
InChIKeyDZKRHOGSGQVFSC-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-ethyl-1-(3-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-6-ethyl-1-(3-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 57390445) is 8-chloro-6-ethyl-1-(3-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-6-ethyl-1-(3-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-6-ethyl-1-(3-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CCC1=NCc2nnc(-c3cccc(OC)c3)n2-c2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-6-ethyl-1-(3-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is DZKRHOGSGQVFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O/c1-3-16-15-10-13(20)7-8-17(15)24-18(11-21-16)22-23-19(24)12-5-4-6-14(9-12)25-2/h4-10H,3,11H2,1-2H3.
What are the key properties of 8-chloro-6-ethyl-1-(3-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-6-ethyl-1-(3-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 352.83 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-ethyl-1-(3-methoxyphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 57390445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).