3-ethyl-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepine

C19H18N4O — CID 17028236

IUPAC3-ethyl-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepine
SMILESCCc1nnc2n1N=C(c1ccc(OC)cc1)Cc1ccccc1-2
InChIInChI=1S/C19H18N4O/c1-3-18-20-21-19-16-7-5-4-6-14(16)12-17(22-23(18)19)13-8-10-15(24-2)11-9-13/h4-11H,3,12H2,1-2H3
InChIKeyUNPHVNLKEDPCBU-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.32
Rot. Bonds3

About 3-ethyl-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepine

3-ethyl-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepine (PubChem CID 17028236) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-ethyl-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepine.

Molecular Properties

Compound Name3-ethyl-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepine
PubChem CID17028236
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name3-ethyl-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepine
SMILESCCc1nnc2n1N=C(c1ccc(OC)cc1)Cc1ccccc1-2
InChIInChI=1S/C19H18N4O/c1-3-18-20-21-19-16-7-5-4-6-14(16)12-17(22-23(18)19)13-8-10-15(24-2)11-9-13/h4-11H,3,12H2,1-2H3
InChIKeyUNPHVNLKEDPCBU-UHFFFAOYSA-N
XLogP3.32
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepine?
The IUPAC name of 3-ethyl-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepine (CID 17028236) is 3-ethyl-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepine.
What is the SMILES notation for 3-ethyl-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepine?
The canonical SMILES for 3-ethyl-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepine is CCc1nnc2n1N=C(c1ccc(OC)cc1)Cc1ccccc1-2.
What is the InChIKey of 3-ethyl-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepine?
The InChIKey is UNPHVNLKEDPCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c1-3-18-20-21-19-16-7-5-4-6-14(16)12-17(22-23(18)19)13-8-10-15(24-2)11-9-13/h4-11H,3,12H2,1-2H3.
What are the key properties of 3-ethyl-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepine?
3-ethyl-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepine has a molecular weight of 318.38 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-a][2,3]benzodiazepine is sourced from PubChem (CID 17028236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).