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

C22H21ClN6O — CID 25032289

IUPAC5-(3-chlorophenyl)-3-[[3-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2-oxazole
SMILESCc1cncc(-c2nnc3n2CCCCN3Cc2cc(-c3cccc(Cl)c3)on2)c1
InChIInChI=1S/C22H21ClN6O/c1-15-9-17(13-24-12-15)21-25-26-22-28(7-2-3-8-29(21)22)14-19-11-20(30-27-19)16-5-4-6-18(23)10-16/h4-6,9-13H,2-3,7-8,14H2,1H3
InChIKeyPTJYOXPDZMBZST-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.76
Rot. Bonds4

About 5-(3-chlorophenyl)-3-[[3-(5-methyl-3-pyridinyl)-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-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2-oxazole (PubChem CID 25032289) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-[[3-(5-methyl-3-pyridinyl)-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-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2-oxazole
PubChem CID25032289
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name5-(3-chlorophenyl)-3-[[3-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2-oxazole
SMILESCc1cncc(-c2nnc3n2CCCCN3Cc2cc(-c3cccc(Cl)c3)on2)c1
InChIInChI=1S/C22H21ClN6O/c1-15-9-17(13-24-12-15)21-25-26-22-28(7-2-3-8-29(21)22)14-19-11-20(30-27-19)16-5-4-6-18(23)10-16/h4-6,9-13H,2-3,7-8,14H2,1H3
InChIKeyPTJYOXPDZMBZST-UHFFFAOYSA-N
XLogP4.76
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-[[3-(5-methyl-3-pyridinyl)-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-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2-oxazole (CID 25032289) is 5-(3-chlorophenyl)-3-[[3-(5-methyl-3-pyridinyl)-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-(5-methyl-3-pyridinyl)-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-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2-oxazole is Cc1cncc(-c2nnc3n2CCCCN3Cc2cc(-c3cccc(Cl)c3)on2)c1.
What is the InChIKey of 5-(3-chlorophenyl)-3-[[3-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a][1,3]diazepin-9-yl]methyl]-1,2-oxazole?
The InChIKey is PTJYOXPDZMBZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c1-15-9-17(13-24-12-15)21-25-26-22-28(7-2-3-8-29(21)22)14-19-11-20(30-27-19)16-5-4-6-18(23)10-16/h4-6,9-13H,2-3,7-8,14H2,1H3.
What are the key properties of 5-(3-chlorophenyl)-3-[[3-(5-methyl-3-pyridinyl)-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-(5-methyl-3-pyridinyl)-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 420.90 g/mol, XLogP of 4.76, 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-(5-methyl-3-pyridinyl)-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 25032289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).