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

C18H25N5S — CID 31581228

IUPAC2-[(4-phenylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESS=c1n(CN2CCN(c3ccccc3)CC2)nc2n1CCCCC2
InChIInChI=1S/C18H25N5S/c24-18-22-10-6-2-5-9-17(22)19-23(18)15-20-11-13-21(14-12-20)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2
InChIKeyHPSVIPIFWBYGKR-UHFFFAOYSA-N
MW343.50 g/mol
LogP2.92
Rot. Bonds3

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

2-[(4-phenylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (PubChem CID 31581228) has the molecular formula C18H25N5S and a molecular weight of 343.50 g/mol. Its IUPAC name is 2-[(4-phenylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione.

Molecular Properties

Compound Name2-[(4-phenylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
PubChem CID31581228
Molecular FormulaC18H25N5S
Molecular Weight343.50 g/mol
Exact Mass343.18
IUPAC Name2-[(4-phenylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESS=c1n(CN2CCN(c3ccccc3)CC2)nc2n1CCCCC2
InChIInChI=1S/C18H25N5S/c24-18-22-10-6-2-5-9-17(22)19-23(18)15-20-11-13-21(14-12-20)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2
InChIKeyHPSVIPIFWBYGKR-UHFFFAOYSA-N
XLogP2.92
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 31009491
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
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 17451006
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 55430242
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 17491024
2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 9321146
4-benzyl-5-methyl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280449
5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 23966334
4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 7661916
5-(furan-2-yl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7949343
2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 980223
2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 27080637

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylpiperazin-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-phenylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (CID 31581228) is 2-[(4-phenylpiperazin-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-phenylpiperazin-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-phenylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is S=c1n(CN2CCN(c3ccccc3)CC2)nc2n1CCCCC2.
What is the InChIKey of 2-[(4-phenylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The InChIKey is HPSVIPIFWBYGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5S/c24-18-22-10-6-2-5-9-17(22)19-23(18)15-20-11-13-21(14-12-20)16-7-3-1-4-8-16/h1,3-4,7-8H,2,5-6,9-15H2.
What are the key properties of 2-[(4-phenylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
2-[(4-phenylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione has a molecular weight of 343.50 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is sourced from PubChem (CID 31581228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).