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

C19H22N6S — CID 123910097

IUPAC5-[4-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(C2CCC(c3nnc4n3-c3ccccc3CNC4)CC2)n1
InChIInChI=1S/C19H22N6S/c1-12-21-19(26-24-12)14-8-6-13(7-9-14)18-23-22-17-11-20-10-15-4-2-3-5-16(15)25(17)18/h2-5,13-14,20H,6-11H2,1H3
InChIKeyAHLVGBHAACBWRX-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.47
Rot. Bonds2

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

5-[4-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-3-methyl-1,2,4-thiadiazole (PubChem CID 123910097) has the molecular formula C19H22N6S and a molecular weight of 366.49 g/mol. Its IUPAC name is 5-[4-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-3-methyl-1,2,4-thiadiazole
PubChem CID123910097
Molecular FormulaC19H22N6S
Molecular Weight366.49 g/mol
Exact Mass366.16
IUPAC Name5-[4-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(C2CCC(c3nnc4n3-c3ccccc3CNC4)CC2)n1
InChIInChI=1S/C19H22N6S/c1-12-21-19(26-24-12)14-8-6-13(7-9-14)18-23-22-17-11-20-10-15-4-2-3-5-16(15)25(17)18/h2-5,13-14,20H,6-11H2,1H3
InChIKeyAHLVGBHAACBWRX-UHFFFAOYSA-N
XLogP3.47
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-3-methyl-1,2,4-thiadiazole (CID 123910097) is 5-[4-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-3-methyl-1,2,4-thiadiazole is Cc1nsc(C2CCC(c3nnc4n3-c3ccccc3CNC4)CC2)n1.
What is the InChIKey of 5-[4-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-3-methyl-1,2,4-thiadiazole?
The InChIKey is AHLVGBHAACBWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6S/c1-12-21-19(26-24-12)14-8-6-13(7-9-14)18-23-22-17-11-20-10-15-4-2-3-5-16(15)25(17)18/h2-5,13-14,20H,6-11H2,1H3.
What are the key properties of 5-[4-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-3-methyl-1,2,4-thiadiazole?
5-[4-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-3-methyl-1,2,4-thiadiazole has a molecular weight of 366.49 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)cyclohexyl]-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 123910097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).