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

C19H24F3N5O2S — CID 46688914

IUPAC3-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C19H24F3N5O2S/c20-19(21,22)15-6-3-4-7-16(15)30(28,29)26-12-10-25(11-13-26)14-18-24-23-17-8-2-1-5-9-27(17)18/h3-4,6-7H,1-2,5,8-14H2
InChIKeyKCNQDNAQBVPRPS-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.53
Rot. Bonds4

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

3-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 46688914) has the molecular formula C19H24F3N5O2S and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID46688914
Molecular FormulaC19H24F3N5O2S
Molecular Weight443.50 g/mol
Exact Mass443.16
IUPAC Name3-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CCN(Cc2nnc3n2CCCCC3)CC1
InChIInChI=1S/C19H24F3N5O2S/c20-19(21,22)15-6-3-4-7-16(15)30(28,29)26-12-10-25(11-13-26)14-18-24-23-17-8-2-1-5-9-27(17)18/h3-4,6-7H,1-2,5,8-14H2
InChIKeyKCNQDNAQBVPRPS-UHFFFAOYSA-N
XLogP2.53
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 29339937
1-(thiophen-2-ylmethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 30990917
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 51307429
3-methyl-5-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2-oxazole
CID 51245976
N-[2-(cyclohexanecarbonylamino)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55806126
2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 107078231
1-(2,3-dihydroindol-1-yl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 4818752
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide
CID 133382987
(4S)-1-phenyl-4-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 51938437
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 43605303

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 46688914) is 3-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(Cc2nnc3n2CCCCC3)CC1.
What is the InChIKey of 3-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is KCNQDNAQBVPRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O2S/c20-19(21,22)15-6-3-4-7-16(15)30(28,29)26-12-10-25(11-13-26)14-18-24-23-17-8-2-1-5-9-27(17)18/h3-4,6-7H,1-2,5,8-14H2.
What are the key properties of 3-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 443.50 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 46688914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).