ethane;1-methylsulfonyl-5-propa-1,2-dienyl-4-[(Z)-prop-1-enyl]triazole

C13H23N3O2S — CID 164926088

IUPACethane;1-methylsulfonyl-5-propa-1,2-dienyl-4-[(Z)-prop-1-enyl]triazole
SMILESC=C=Cc1c(/C=C\C)nnn1S(C)(=O)=O.CC.CC
InChIInChI=1S/C9H11N3O2S.2C2H6/c1-4-6-8-9(7-5-2)12(11-10-8)15(3,13)14;2*1-2/h4,6-7H,2H2,1,3H3;2*1-2H3/b6-4-;;
InChIKeyJXXOFSJACGANDL-XFUGJFOESA-N
MW285.41 g/mol
LogP2.97
Rot. Bonds3

About ethane;1-methylsulfonyl-5-propa-1,2-dienyl-4-[(Z)-prop-1-enyl]triazole

ethane;1-methylsulfonyl-5-propa-1,2-dienyl-4-[(Z)-prop-1-enyl]triazole (PubChem CID 164926088) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is ethane;1-methylsulfonyl-5-propa-1,2-dienyl-4-[(Z)-prop-1-enyl]triazole.

Molecular Properties

Compound Nameethane;1-methylsulfonyl-5-propa-1,2-dienyl-4-[(Z)-prop-1-enyl]triazole
PubChem CID164926088
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Nameethane;1-methylsulfonyl-5-propa-1,2-dienyl-4-[(Z)-prop-1-enyl]triazole
SMILESC=C=Cc1c(/C=C\C)nnn1S(C)(=O)=O.CC.CC
InChIInChI=1S/C9H11N3O2S.2C2H6/c1-4-6-8-9(7-5-2)12(11-10-8)15(3,13)14;2*1-2/h4,6-7H,2H2,1,3H3;2*1-2H3/b6-4-;;
InChIKeyJXXOFSJACGANDL-XFUGJFOESA-N
XLogP2.97
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methylsulfonyl-5-propa-1,2-dienyl-4-[(Z)-prop-1-enyl]triazole?
The IUPAC name of ethane;1-methylsulfonyl-5-propa-1,2-dienyl-4-[(Z)-prop-1-enyl]triazole (CID 164926088) is ethane;1-methylsulfonyl-5-propa-1,2-dienyl-4-[(Z)-prop-1-enyl]triazole.
What is the SMILES notation for ethane;1-methylsulfonyl-5-propa-1,2-dienyl-4-[(Z)-prop-1-enyl]triazole?
The canonical SMILES for ethane;1-methylsulfonyl-5-propa-1,2-dienyl-4-[(Z)-prop-1-enyl]triazole is C=C=Cc1c(/C=C\C)nnn1S(C)(=O)=O.CC.CC.
What is the InChIKey of ethane;1-methylsulfonyl-5-propa-1,2-dienyl-4-[(Z)-prop-1-enyl]triazole?
The InChIKey is JXXOFSJACGANDL-XFUGJFOESA-N. The full InChI is InChI=1S/C9H11N3O2S.2C2H6/c1-4-6-8-9(7-5-2)12(11-10-8)15(3,13)14;2*1-2/h4,6-7H,2H2,1,3H3;2*1-2H3/b6-4-;;.
What are the key properties of ethane;1-methylsulfonyl-5-propa-1,2-dienyl-4-[(Z)-prop-1-enyl]triazole?
ethane;1-methylsulfonyl-5-propa-1,2-dienyl-4-[(Z)-prop-1-enyl]triazole has a molecular weight of 285.41 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylsulfonyl-5-propa-1,2-dienyl-4-[(Z)-prop-1-enyl]triazole is sourced from PubChem (CID 164926088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).