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

C19H21ClN6O — CID 54588818

IUPAC2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)o1
InChIInChI=1S/C19H21ClN6O/c1-11-22-25-19(27-11)13-4-2-12(3-5-13)18-24-23-17-10-21-9-14-8-15(20)6-7-16(14)26(17)18/h6-8,12-13,21H,2-5,9-10H2,1H3
InChIKeyGBADYSOBYBGNOH-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.66
Rot. Bonds2

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

2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 54588818) has the molecular formula C19H21ClN6O and a molecular weight of 384.87 g/mol. Its IUPAC name is 2-[4-(8-chloro-5,6-dihydro-4H-[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-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole
PubChem CID54588818
Molecular FormulaC19H21ClN6O
Molecular Weight384.87 g/mol
Exact Mass384.15
IUPAC Name2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CNC4)CC2)o1
InChIInChI=1S/C19H21ClN6O/c1-11-22-25-19(27-11)13-4-2-12(3-5-13)18-24-23-17-10-21-9-14-8-15(20)6-7-16(14)26(17)18/h6-8,12-13,21H,2-5,9-10H2,1H3
InChIKeyGBADYSOBYBGNOH-UHFFFAOYSA-N
XLogP3.66
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(8-chloro-5,6-dihydro-4H-[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-5,6-dihydro-4H-[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-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole (CID 54588818) is 2-[4-(8-chloro-5,6-dihydro-4H-[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-5,6-dihydro-4H-[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-5,6-dihydro-4H-[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)cc3CNC4)CC2)o1.
What is the InChIKey of 2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is GBADYSOBYBGNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O/c1-11-22-25-19(27-11)13-4-2-12(3-5-13)18-24-23-17-10-21-9-14-8-15(20)6-7-16(14)26(17)18/h6-8,12-13,21H,2-5,9-10H2,1H3.
What are the key properties of 2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole?
2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 384.87 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 54588818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).