5-(3-chlorophenyl)-3-[(3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methyl]-1,2-oxazole

C21H19ClN6O — CID 11165683

IUPAC5-(3-chlorophenyl)-3-[(3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methyl]-1,2-oxazole
SMILESClc1cccc(-c2cc(CN3CCCCn4c(-c5ccncc5)nnc43)no2)c1
InChIInChI=1S/C21H19ClN6O/c22-17-5-3-4-16(12-17)19-13-18(26-29-19)14-27-10-1-2-11-28-20(24-25-21(27)28)15-6-8-23-9-7-15/h3-9,12-13H,1-2,10-11,14H2
InChIKeyUJJKIKFQHDQWDL-UHFFFAOYSA-N
MW406.88 g/mol
LogP4.45
Rot. Bonds4

About 5-(3-chlorophenyl)-3-[(3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methyl]-1,2-oxazole

5-(3-chlorophenyl)-3-[(3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methyl]-1,2-oxazole (PubChem CID 11165683) has the molecular formula C21H19ClN6O and a molecular weight of 406.88 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[(3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-[(3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methyl]-1,2-oxazole
PubChem CID11165683
Molecular FormulaC21H19ClN6O
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name5-(3-chlorophenyl)-3-[(3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methyl]-1,2-oxazole
SMILESClc1cccc(-c2cc(CN3CCCCn4c(-c5ccncc5)nnc43)no2)c1
InChIInChI=1S/C21H19ClN6O/c22-17-5-3-4-16(12-17)19-13-18(26-29-19)14-27-10-1-2-11-28-20(24-25-21(27)28)15-6-8-23-9-7-15/h3-9,12-13H,1-2,10-11,14H2
InChIKeyUJJKIKFQHDQWDL-UHFFFAOYSA-N
XLogP4.45
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(3-chlorophenyl)-3-[(3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methyl]-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-[(3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methyl]-1,2-oxazole?
The IUPAC name of 5-(3-chlorophenyl)-3-[(3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methyl]-1,2-oxazole (CID 11165683) is 5-(3-chlorophenyl)-3-[(3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 5-(3-chlorophenyl)-3-[(3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methyl]-1,2-oxazole?
The canonical SMILES for 5-(3-chlorophenyl)-3-[(3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methyl]-1,2-oxazole is Clc1cccc(-c2cc(CN3CCCCn4c(-c5ccncc5)nnc43)no2)c1.
What is the InChIKey of 5-(3-chlorophenyl)-3-[(3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methyl]-1,2-oxazole?
The InChIKey is UJJKIKFQHDQWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O/c22-17-5-3-4-16(12-17)19-13-18(26-29-19)14-27-10-1-2-11-28-20(24-25-21(27)28)15-6-8-23-9-7-15/h3-9,12-13H,1-2,10-11,14H2.
What are the key properties of 5-(3-chlorophenyl)-3-[(3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methyl]-1,2-oxazole?
5-(3-chlorophenyl)-3-[(3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methyl]-1,2-oxazole has a molecular weight of 406.88 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-[(3-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 11165683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).