2-(4-cyclopropyltriazol-1-yl)-1-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone

C19H25N5O — CID 97097760

IUPAC2-(4-cyclopropyltriazol-1-yl)-1-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone
SMILESCC[C@@H]1CN(C)c2ccccc2CN1C(=O)Cn1cc(C2CC2)nn1
InChIInChI=1S/C19H25N5O/c1-3-16-11-22(2)18-7-5-4-6-15(18)10-24(16)19(25)13-23-12-17(20-21-23)14-8-9-14/h4-7,12,14,16H,3,8-11,13H2,1-2H3/t16-/m1/s1
InChIKeyBUQOMRBWNGRLBD-MRXNPFEDSA-N
MW339.44 g/mol
LogP2.41
Rot. Bonds4

About 2-(4-cyclopropyltriazol-1-yl)-1-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone

2-(4-cyclopropyltriazol-1-yl)-1-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone (PubChem CID 97097760) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-(4-cyclopropyltriazol-1-yl)-1-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-cyclopropyltriazol-1-yl)-1-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone
PubChem CID97097760
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name2-(4-cyclopropyltriazol-1-yl)-1-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone
SMILESCC[C@@H]1CN(C)c2ccccc2CN1C(=O)Cn1cc(C2CC2)nn1
InChIInChI=1S/C19H25N5O/c1-3-16-11-22(2)18-7-5-4-6-15(18)10-24(16)19(25)13-23-12-17(20-21-23)14-8-9-14/h4-7,12,14,16H,3,8-11,13H2,1-2H3/t16-/m1/s1
InChIKeyBUQOMRBWNGRLBD-MRXNPFEDSA-N
XLogP2.41
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyltriazol-1-yl)-1-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
The IUPAC name of 2-(4-cyclopropyltriazol-1-yl)-1-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone (CID 97097760) is 2-(4-cyclopropyltriazol-1-yl)-1-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone.
What is the SMILES notation for 2-(4-cyclopropyltriazol-1-yl)-1-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
The canonical SMILES for 2-(4-cyclopropyltriazol-1-yl)-1-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone is CC[C@@H]1CN(C)c2ccccc2CN1C(=O)Cn1cc(C2CC2)nn1.
What is the InChIKey of 2-(4-cyclopropyltriazol-1-yl)-1-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
The InChIKey is BUQOMRBWNGRLBD-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H25N5O/c1-3-16-11-22(2)18-7-5-4-6-15(18)10-24(16)19(25)13-23-12-17(20-21-23)14-8-9-14/h4-7,12,14,16H,3,8-11,13H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-(4-cyclopropyltriazol-1-yl)-1-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone?
2-(4-cyclopropyltriazol-1-yl)-1-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone has a molecular weight of 339.44 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyltriazol-1-yl)-1-[(3R)-3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone is sourced from PubChem (CID 97097760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).