3-ethyl-1-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine

C16H23N5 — CID 71921546

IUPAC3-ethyl-1-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCCC1CN(C)c2ccccc2CN1CCn1cncn1
InChIInChI=1S/C16H23N5/c1-3-15-11-19(2)16-7-5-4-6-14(16)10-20(15)8-9-21-13-17-12-18-21/h4-7,12-13,15H,3,8-11H2,1-2H3
InChIKeyWQASHYJOVFQHOO-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.01
Rot. Bonds4

About 3-ethyl-1-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine

3-ethyl-1-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 71921546) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-ethyl-1-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name3-ethyl-1-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID71921546
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name3-ethyl-1-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine
SMILESCCC1CN(C)c2ccccc2CN1CCn1cncn1
InChIInChI=1S/C16H23N5/c1-3-15-11-19(2)16-7-5-4-6-14(16)10-20(15)8-9-21-13-17-12-18-21/h4-7,12-13,15H,3,8-11H2,1-2H3
InChIKeyWQASHYJOVFQHOO-UHFFFAOYSA-N
XLogP2.01
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 3-ethyl-1-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine (CID 71921546) is 3-ethyl-1-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 3-ethyl-1-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 3-ethyl-1-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine is CCC1CN(C)c2ccccc2CN1CCn1cncn1.
What is the InChIKey of 3-ethyl-1-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is WQASHYJOVFQHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-3-15-11-19(2)16-7-5-4-6-14(16)10-20(15)8-9-21-13-17-12-18-21/h4-7,12-13,15H,3,8-11H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine?
3-ethyl-1-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 285.39 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 71921546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).