1-benzylsulfonyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazine

C16H23N5O2S — CID 75504319

IUPAC1-benzylsulfonyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazine
SMILESCCc1n[nH]c(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C16H23N5O2S/c1-2-15-17-16(19-18-15)12-20-8-10-21(11-9-20)24(22,23)13-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,17,18,19)
InChIKeyBNWJCKMYHVNUCD-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.01
Rot. Bonds6

About 1-benzylsulfonyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazine

1-benzylsulfonyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazine (PubChem CID 75504319) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazine
PubChem CID75504319
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name1-benzylsulfonyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazine
SMILESCCc1n[nH]c(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C16H23N5O2S/c1-2-15-17-16(19-18-15)12-20-8-10-21(11-9-20)24(22,23)13-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,17,18,19)
InChIKeyBNWJCKMYHVNUCD-UHFFFAOYSA-N
XLogP1.01
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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1-benzylsulfonyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine
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3-(1-benzylsulfonylpyrrolidin-2-yl)-5-ethyl-1H-1,2,4-triazole
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CID 52667639
6-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 25334254
2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-chloro-1-methylbenzimidazole
CID 60501515
3-(4-benzylsulfonylpiperazin-1-yl)-2-methylpropan-1-amine
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4-benzylsulfonylpiperazine-1-carbaldehyde
CID 3750884

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazine?
The IUPAC name of 1-benzylsulfonyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazine (CID 75504319) is 1-benzylsulfonyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazine is CCc1n[nH]c(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1.
What is the InChIKey of 1-benzylsulfonyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazine?
The InChIKey is BNWJCKMYHVNUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-2-15-17-16(19-18-15)12-20-8-10-21(11-9-20)24(22,23)13-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,17,18,19).
What are the key properties of 1-benzylsulfonyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazine?
1-benzylsulfonyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazine has a molecular weight of 349.46 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazine is sourced from PubChem (CID 75504319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).