2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione

C19H29N5O2S2 — CID 9243841

IUPAC2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(Cn3ncn(CC)c3=S)CC2)cc1
InChIInChI=1S/C19H29N5O2S2/c1-4-16(3)17-6-8-18(9-7-17)28(25,26)23-12-10-21(11-13-23)15-24-19(27)22(5-2)14-20-24/h6-9,14,16H,4-5,10-13,15H2,1-3H3/t16-/m1/s1
InChIKeyBWHWDQHAYBGFGM-MRXNPFEDSA-N
MW423.61 g/mol
LogP2.91
Rot. Bonds7

About 2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione

2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione (PubChem CID 9243841) has the molecular formula C19H29N5O2S2 and a molecular weight of 423.61 g/mol. Its IUPAC name is 2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
PubChem CID9243841
Molecular FormulaC19H29N5O2S2
Molecular Weight423.61 g/mol
Exact Mass423.18
IUPAC Name2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(Cn3ncn(CC)c3=S)CC2)cc1
InChIInChI=1S/C19H29N5O2S2/c1-4-16(3)17-6-8-18(9-7-17)28(25,26)23-12-10-21(11-13-23)15-24-19(27)22(5-2)14-20-24/h6-9,14,16H,4-5,10-13,15H2,1-3H3/t16-/m1/s1
InChIKeyBWHWDQHAYBGFGM-MRXNPFEDSA-N
XLogP2.91
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 9234946
2-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 9244184
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
1-(4-butan-2-ylphenyl)sulfonyl-4-(2-methoxyethyl)piperazine
CID 71189179
2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 24505258
5-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 51245978
(2R)-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]propanenitrile
CID 9288969
1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine
CID 27522527
1-(4-butan-2-ylphenyl)sulfonyl-4-[(5-methylfuran-2-yl)methyl]piperazine
CID 17060359
(2S)-1-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 9439886
3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 42911287
4,5-dichloro-2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]pyridazin-3-one
CID 17471659

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione (CID 9243841) is 2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione is CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(Cn3ncn(CC)c3=S)CC2)cc1.
What is the InChIKey of 2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione?
The InChIKey is BWHWDQHAYBGFGM-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29N5O2S2/c1-4-16(3)17-6-8-18(9-7-17)28(25,26)23-12-10-21(11-13-23)15-24-19(27)22(5-2)14-20-24/h6-9,14,16H,4-5,10-13,15H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione?
2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione has a molecular weight of 423.61 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9243841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).