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

C12H23N5O2S — CID 141181350

IUPAC1-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine
SMILESCCc1nnc(S(=O)(=O)CCCN2CCNCC2)n1C
InChIInChI=1S/C12H23N5O2S/c1-3-11-14-15-12(16(11)2)20(18,19)10-4-7-17-8-5-13-6-9-17/h13H,3-10H2,1-2H3
InChIKeyXZCNOBNBJIAQKL-UHFFFAOYSA-N
MW301.42 g/mol
LogP-0.55
Rot. Bonds6

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

1-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine (PubChem CID 141181350) has the molecular formula C12H23N5O2S and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine.

Molecular Properties

Compound Name1-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine
PubChem CID141181350
Molecular FormulaC12H23N5O2S
Molecular Weight301.42 g/mol
Exact Mass301.16
IUPAC Name1-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine
SMILESCCc1nnc(S(=O)(=O)CCCN2CCNCC2)n1C
InChIInChI=1S/C12H23N5O2S/c1-3-11-14-15-12(16(11)2)20(18,19)10-4-7-17-8-5-13-6-9-17/h13H,3-10H2,1-2H3
InChIKeyXZCNOBNBJIAQKL-UHFFFAOYSA-N
XLogP-0.55
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1R)-1-(4-ethyl-5-methylsulfonyl-1,2,4-triazol-3-yl)ethanamine
CID 58499409
1-(4-Ethyl-5-methylsulfonyl-1,2,4-triazol-3-yl)ethanamine
CID 76805164
1-[3-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine
CID 141181337
1-[3-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazine
CID 141181340
1-Methyl-4-[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]piperazine-1,4-diium
CID 8043073
2-[5-Ethylsulfonyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 23740901
1-[5-Ethylsulfonyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine
CID 23790976
1-(4-Ethyl-5-prop-2-enylsulfonyl-1,2,4-triazol-3-yl)propan-1-amine
CID 23908383
1-[4-(2-Methylpropyl)-5-methylsulfonyl-1,2,4-triazol-3-yl]propan-1-amine
CID 23960533
3-Ethylsulfonyl-4-methyl-5-pyrrolidin-2-yl-1,2,4-triazole
CID 24049147
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 43524647
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine
CID 43615164

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine?
The IUPAC name of 1-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine (CID 141181350) is 1-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine.
What is the SMILES notation for 1-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine?
The canonical SMILES for 1-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine is CCc1nnc(S(=O)(=O)CCCN2CCNCC2)n1C.
What is the InChIKey of 1-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine?
The InChIKey is XZCNOBNBJIAQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2S/c1-3-11-14-15-12(16(11)2)20(18,19)10-4-7-17-8-5-13-6-9-17/h13H,3-10H2,1-2H3.
What are the key properties of 1-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine?
1-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine has a molecular weight of 301.42 g/mol, XLogP of -0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine is sourced from PubChem (CID 141181350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).