2-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione

C18H23F2N5O2S2 — CID 34856747

IUPAC2-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESO=S(=O)(c1c(F)cccc1F)N1CCN(Cn2nc3n(c2=S)CCCCC3)CC1
InChIInChI=1S/C18H23F2N5O2S2/c19-14-5-4-6-15(20)17(14)29(26,27)23-11-9-22(10-12-23)13-25-18(28)24-8-3-1-2-7-16(24)21-25/h4-6H,1-3,7-13H2
InChIKeyPQDQQIMOEAUBTH-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.38
Rot. Bonds4

About 2-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione

2-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (PubChem CID 34856747) has the molecular formula C18H23F2N5O2S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione.

Molecular Properties

Compound Name2-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
PubChem CID34856747
Molecular FormulaC18H23F2N5O2S2
Molecular Weight443.55 g/mol
Exact Mass443.13
IUPAC Name2-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESO=S(=O)(c1c(F)cccc1F)N1CCN(Cn2nc3n(c2=S)CCCCC3)CC1
InChIInChI=1S/C18H23F2N5O2S2/c19-14-5-4-6-15(20)17(14)29(26,27)23-11-9-22(10-12-23)13-25-18(28)24-8-3-1-2-7-16(24)21-25/h4-6H,1-3,7-13H2
InChIKeyPQDQQIMOEAUBTH-UHFFFAOYSA-N
XLogP2.38
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The IUPAC name of 2-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (CID 34856747) is 2-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione.
What is the SMILES notation for 2-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The canonical SMILES for 2-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is O=S(=O)(c1c(F)cccc1F)N1CCN(Cn2nc3n(c2=S)CCCCC3)CC1.
What is the InChIKey of 2-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The InChIKey is PQDQQIMOEAUBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O2S2/c19-14-5-4-6-15(20)17(14)29(26,27)23-11-9-22(10-12-23)13-25-18(28)24-8-3-1-2-7-16(24)21-25/h4-6H,1-3,7-13H2.
What are the key properties of 2-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
2-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione has a molecular weight of 443.55 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is sourced from PubChem (CID 34856747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).