3-[(E)-but-2-enyl]sulfinyl-4-(2-methoxyphenyl)-1,2,4-triazole

C13H15N3O2S — CID 75535840

IUPAC3-[(E)-but-2-enyl]sulfinyl-4-(2-methoxyphenyl)-1,2,4-triazole
SMILESC/C=C/CS(=O)c1nncn1-c1ccccc1OC
InChIInChI=1S/C13H15N3O2S/c1-3-4-9-19(17)13-15-14-10-16(13)11-7-5-6-8-12(11)18-2/h3-8,10H,9H2,1-2H3/b4-3+
InChIKeyZTTLTWQLDZTMJH-ONEGZZNKSA-N
MW277.35 g/mol
LogP1.96
Rot. Bonds5

About 3-[(E)-but-2-enyl]sulfinyl-4-(2-methoxyphenyl)-1,2,4-triazole

3-[(E)-but-2-enyl]sulfinyl-4-(2-methoxyphenyl)-1,2,4-triazole (PubChem CID 75535840) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]sulfinyl-4-(2-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]sulfinyl-4-(2-methoxyphenyl)-1,2,4-triazole
PubChem CID75535840
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-[(E)-but-2-enyl]sulfinyl-4-(2-methoxyphenyl)-1,2,4-triazole
SMILESC/C=C/CS(=O)c1nncn1-c1ccccc1OC
InChIInChI=1S/C13H15N3O2S/c1-3-4-9-19(17)13-15-14-10-16(13)11-7-5-6-8-12(11)18-2/h3-8,10H,9H2,1-2H3/b4-3+
InChIKeyZTTLTWQLDZTMJH-ONEGZZNKSA-N
XLogP1.96
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[(E)-but-2-enyl]sulfinyl-4-(2-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(E)-but-2-enyl]sulfinyl-4-(2-methoxyphenyl)-1,2,4-triazole (CID 75535840) is 3-[(E)-but-2-enyl]sulfinyl-4-(2-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(E)-but-2-enyl]sulfinyl-4-(2-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(E)-but-2-enyl]sulfinyl-4-(2-methoxyphenyl)-1,2,4-triazole is C/C=C/CS(=O)c1nncn1-c1ccccc1OC.
What is the InChIKey of 3-[(E)-but-2-enyl]sulfinyl-4-(2-methoxyphenyl)-1,2,4-triazole?
The InChIKey is ZTTLTWQLDZTMJH-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-3-4-9-19(17)13-15-14-10-16(13)11-7-5-6-8-12(11)18-2/h3-8,10H,9H2,1-2H3/b4-3+.
What are the key properties of 3-[(E)-but-2-enyl]sulfinyl-4-(2-methoxyphenyl)-1,2,4-triazole?
3-[(E)-but-2-enyl]sulfinyl-4-(2-methoxyphenyl)-1,2,4-triazole has a molecular weight of 277.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]sulfinyl-4-(2-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 75535840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).