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

C11H21N5O2S — CID 141181337

IUPAC1-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine
SMILESCc1nnc(S(=O)(=O)CCCN2CCNCC2)n1C
InChIInChI=1S/C11H21N5O2S/c1-10-13-14-11(15(10)2)19(17,18)9-3-6-16-7-4-12-5-8-16/h12H,3-9H2,1-2H3
InChIKeyXSMMKTSAUABIHN-UHFFFAOYSA-N
MW287.39 g/mol
LogP-0.81
Rot. Bonds5

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

1-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine (PubChem CID 141181337) has the molecular formula C11H21N5O2S and a molecular weight of 287.39 g/mol. Its IUPAC name is 1-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine.

Molecular Properties

Compound Name1-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine
PubChem CID141181337
Molecular FormulaC11H21N5O2S
Molecular Weight287.39 g/mol
Exact Mass287.14
IUPAC Name1-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine
SMILESCc1nnc(S(=O)(=O)CCCN2CCNCC2)n1C
InChIInChI=1S/C11H21N5O2S/c1-10-13-14-11(15(10)2)19(17,18)9-3-6-16-7-4-12-5-8-16/h12H,3-9H2,1-2H3
InChIKeyXSMMKTSAUABIHN-UHFFFAOYSA-N
XLogP-0.81
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[(4,5-Dimethyl-1,2,4-triazol-3-yl)sulfinyl]propyl]piperazine
CID 141181340
1-[3-[(5-Ethyl-4-methyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine
CID 141181350
4-[(4-Methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]thiomorpholin-4-ium
CID 7236391
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
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
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothian-4-amine
CID 43703331
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 54897999
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-piperazin-1-ylethanesulfonamide
CID 55037972
[4-Ethyl-5-(3-methylsulfonylpropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 55205629

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine?
The IUPAC name of 1-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine (CID 141181337) is 1-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine.
What is the SMILES notation for 1-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine?
The canonical SMILES for 1-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine is Cc1nnc(S(=O)(=O)CCCN2CCNCC2)n1C.
What is the InChIKey of 1-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine?
The InChIKey is XSMMKTSAUABIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O2S/c1-10-13-14-11(15(10)2)19(17,18)9-3-6-16-7-4-12-5-8-16/h12H,3-9H2,1-2H3.
What are the key properties of 1-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine?
1-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine has a molecular weight of 287.39 g/mol, XLogP of -0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfonyl]propyl]piperazine is sourced from PubChem (CID 141181337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).