2-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole

C20H23ClN6O — CID 54588819

IUPAC2-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C)C4)CC2)o1
InChIInChI=1S/C20H23ClN6O/c1-12-22-25-20(28-12)14-5-3-13(4-6-14)19-24-23-18-11-26(2)10-15-9-16(21)7-8-17(15)27(18)19/h7-9,13-14H,3-6,10-11H2,1-2H3
InChIKeyJWGGEWDHHHZWNY-UHFFFAOYSA-N
MW398.90 g/mol
LogP4.00
Rot. Bonds2

About 2-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole

2-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 54588819) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 2-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole
PubChem CID54588819
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name2-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C)C4)CC2)o1
InChIInChI=1S/C20H23ClN6O/c1-12-22-25-20(28-12)14-5-3-13(4-6-14)19-24-23-18-11-26(2)10-15-9-16(21)7-8-17(15)27(18)19/h7-9,13-14H,3-6,10-11H2,1-2H3
InChIKeyJWGGEWDHHHZWNY-UHFFFAOYSA-N
XLogP4.00
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole (CID 54588819) is 2-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C)C4)CC2)o1.
What is the InChIKey of 2-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is JWGGEWDHHHZWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-12-22-25-20(28-12)14-5-3-13(4-6-14)19-24-23-18-11-26(2)10-15-9-16(21)7-8-17(15)27(18)19/h7-9,13-14H,3-6,10-11H2,1-2H3.
What are the key properties of 2-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole?
2-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 398.90 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 54588819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).