ethane;1-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-prop-1-en-2-yl-1,2,4-triazole;prop-1-ene

C20H31N3O3S — CID 142901387

IUPACethane;1-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-prop-1-en-2-yl-1,2,4-triazole;prop-1-ene
SMILESC=C(C)c1nc(OC(C)C)nn1-c1ccc(S(C)(=O)=O)cc1.C=CC.CC
InChIInChI=1S/C15H19N3O3S.C3H6.C2H6/c1-10(2)14-16-15(21-11(3)4)17-18(14)12-6-8-13(9-7-12)22(5,19)20;1-3-2;1-2/h6-9,11H,1H2,2-5H3;3H,1H2,2H3;1-2H3
InChIKeyIOKGCKOGPMZVQE-UHFFFAOYSA-N
MW393.55 g/mol
LogP4.71
Rot. Bonds5

About ethane;1-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-prop-1-en-2-yl-1,2,4-triazole;prop-1-ene

ethane;1-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-prop-1-en-2-yl-1,2,4-triazole;prop-1-ene (PubChem CID 142901387) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is ethane;1-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-prop-1-en-2-yl-1,2,4-triazole;prop-1-ene.

Molecular Properties

Compound Nameethane;1-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-prop-1-en-2-yl-1,2,4-triazole;prop-1-ene
PubChem CID142901387
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Nameethane;1-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-prop-1-en-2-yl-1,2,4-triazole;prop-1-ene
SMILESC=C(C)c1nc(OC(C)C)nn1-c1ccc(S(C)(=O)=O)cc1.C=CC.CC
InChIInChI=1S/C15H19N3O3S.C3H6.C2H6/c1-10(2)14-16-15(21-11(3)4)17-18(14)12-6-8-13(9-7-12)22(5,19)20;1-3-2;1-2/h6-9,11H,1H2,2-5H3;3H,1H2,2H3;1-2H3
InChIKeyIOKGCKOGPMZVQE-UHFFFAOYSA-N
XLogP4.71
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-prop-1-en-2-yl-1,2,4-triazole;prop-1-ene?
The IUPAC name of ethane;1-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-prop-1-en-2-yl-1,2,4-triazole;prop-1-ene (CID 142901387) is ethane;1-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-prop-1-en-2-yl-1,2,4-triazole;prop-1-ene.
What is the SMILES notation for ethane;1-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-prop-1-en-2-yl-1,2,4-triazole;prop-1-ene?
The canonical SMILES for ethane;1-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-prop-1-en-2-yl-1,2,4-triazole;prop-1-ene is C=C(C)c1nc(OC(C)C)nn1-c1ccc(S(C)(=O)=O)cc1.C=CC.CC.
What is the InChIKey of ethane;1-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-prop-1-en-2-yl-1,2,4-triazole;prop-1-ene?
The InChIKey is IOKGCKOGPMZVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S.C3H6.C2H6/c1-10(2)14-16-15(21-11(3)4)17-18(14)12-6-8-13(9-7-12)22(5,19)20;1-3-2;1-2/h6-9,11H,1H2,2-5H3;3H,1H2,2H3;1-2H3.
What are the key properties of ethane;1-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-prop-1-en-2-yl-1,2,4-triazole;prop-1-ene?
ethane;1-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-prop-1-en-2-yl-1,2,4-triazole;prop-1-ene has a molecular weight of 393.55 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-prop-1-en-2-yl-1,2,4-triazole;prop-1-ene is sourced from PubChem (CID 142901387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).