[8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-methyl-bis(sulfanylidene)-λ6-sulfane

C22H23ClFN5S3 — CID 58485032

About [8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-methyl-bis(sulfanylidene)-λ6-sulfane

[8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-methyl-bis(sulfanylidene)-λ6-sulfane (PubChem CID 58485032) has the molecular formula C22H23ClFN5S3 and a molecular weight of 508.11 g/mol. Its IUPAC name is [8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-methyl-bis(sulfanylidene)-λ6-sulfane.

Molecular Properties

• Compound Name: [8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-methyl-bis(sulfanylidene)-λ6-sulfane
• PubChem CID: 58485032
• Molecular Formula: C22H23ClFN5S3
• Molecular Weight: 508.11 g/mol
• Exact Mass: 507.08
• IUPAC Name: [8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-methyl-bis(sulfanylidene)-λ6-sulfane
• SMILES: CS(=S)(=S)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3ncccc3F)CC2)C1
• InChI: InChI=1S/C22H23ClFN5S3/c1-32(30,31)28-12-16-11-17(23)8-9-19(16)29-20(13-28)26-27-22(29)15-6-4-14(5-7-15)21-18(24)3-2-10-25-21/h2-3,8-11,14-15H,4-7,12-13H2,1H3
• InChIKey: HWYHAIFWHOBNAH-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 46.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.11
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-methyl-bis(sulfanylidene)-λ6-sulfane?

The IUPAC name of [8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-methyl-bis(sulfanylidene)-λ6-sulfane (CID 58485032) is [8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-methyl-bis(sulfanylidene)-λ6-sulfane.

What is the SMILES notation for [8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-methyl-bis(sulfanylidene)-λ6-sulfane?

The canonical SMILES for [8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-methyl-bis(sulfanylidene)-λ6-sulfane is CS(=S)(=S)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(c3ncccc3F)CC2)C1.

What is the InChIKey of [8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-methyl-bis(sulfanylidene)-λ6-sulfane?

The InChIKey is HWYHAIFWHOBNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5S3/c1-32(30,31)28-12-16-11-17(23)8-9-19(16)29-20(13-28)26-27-22(29)15-6-4-14(5-7-15)21-18(24)3-2-10-25-21/h2-3,8-11,14-15H,4-7,12-13H2,1H3.

What are the key properties of [8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-methyl-bis(sulfanylidene)-λ6-sulfane?

[8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-methyl-bis(sulfanylidene)-λ6-sulfane has a molecular weight of 508.11 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-chloro-1-[4-(3-fluoro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]-methyl-bis(sulfanylidene)-λ6-sulfane is sourced from PubChem (CID 58485032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).