1-[(4-methylsulfanylphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine

C16H23N5S — CID 74235053

IUPAC1-[(4-methylsulfanylphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
SMILESCSc1ccc(CN2CCN(CCn3cncn3)CC2)cc1
InChIInChI=1S/C16H23N5S/c1-22-16-4-2-15(3-5-16)12-20-8-6-19(7-9-20)10-11-21-14-17-13-18-21/h2-5,13-14H,6-12H2,1H3
InChIKeyUFPAEYADDMINLS-UHFFFAOYSA-N
MW317.46 g/mol
LogP1.82
Rot. Bonds6

About 1-[(4-methylsulfanylphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine

1-[(4-methylsulfanylphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine (PubChem CID 74235053) has the molecular formula C16H23N5S and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-[(4-methylsulfanylphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
PubChem CID74235053
Molecular FormulaC16H23N5S
Molecular Weight317.46 g/mol
Exact Mass317.17
IUPAC Name1-[(4-methylsulfanylphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
SMILESCSc1ccc(CN2CCN(CCn3cncn3)CC2)cc1
InChIInChI=1S/C16H23N5S/c1-22-16-4-2-15(3-5-16)12-20-8-6-19(7-9-20)10-11-21-14-17-13-18-21/h2-5,13-14H,6-12H2,1H3
InChIKeyUFPAEYADDMINLS-UHFFFAOYSA-N
XLogP1.82
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
CID 51108536
formic acid;1-[2-(2-methylimidazol-1-yl)ethyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 172897333
1-[(1-methylimidazol-2-yl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 77080320
2-pyridin-2-yl-5-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]pyrimidine
CID 77091403
1-[4-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone
CID 74231419
1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 719602
7-[[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine
CID 146046099
ethane;4-methyl-1-[(4-methylsulfanylphenyl)methyl]piperidine
CID 145130487
1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2901181
1-[2-(1,2,4-triazol-1-yl)ethyl]piperazine;dihydrochloride
CID 54594853
1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 126476545
6-methyl-4-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]pyrido[3,2-d]pyrimidine
CID 146040314

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
The IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine (CID 74235053) is 1-[(4-methylsulfanylphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine is CSc1ccc(CN2CCN(CCn3cncn3)CC2)cc1.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
The InChIKey is UFPAEYADDMINLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S/c1-22-16-4-2-15(3-5-16)12-20-8-6-19(7-9-20)10-11-21-14-17-13-18-21/h2-5,13-14H,6-12H2,1H3.
What are the key properties of 1-[(4-methylsulfanylphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine?
1-[(4-methylsulfanylphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine has a molecular weight of 317.46 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine is sourced from PubChem (CID 74235053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).