5-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole

C12H13N3OS — CID 2214409

IUPAC5-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
SMILESC=CCSc1n[nH]c(-c2ccc(OC)cc2)n1
InChIInChI=1S/C12H13N3OS/c1-3-8-17-12-13-11(14-15-12)9-4-6-10(16-2)7-5-9/h3-7H,1,8H2,2H3,(H,13,14,15)
InChIKeyRFAFVASFJZRVSO-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.76
Rot. Bonds5

About 5-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole

5-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole (PubChem CID 2214409) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
PubChem CID2214409
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name5-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
SMILESC=CCSc1n[nH]c(-c2ccc(OC)cc2)n1
InChIInChI=1S/C12H13N3OS/c1-3-8-17-12-13-11(14-15-12)9-4-6-10(16-2)7-5-9/h3-7H,1,8H2,2H3,(H,13,14,15)
InChIKeyRFAFVASFJZRVSO-UHFFFAOYSA-N
XLogP2.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole (CID 2214409) is 5-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole is C=CCSc1n[nH]c(-c2ccc(OC)cc2)n1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole?
The InChIKey is RFAFVASFJZRVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-3-8-17-12-13-11(14-15-12)9-4-6-10(16-2)7-5-9/h3-7H,1,8H2,2H3,(H,13,14,15).
What are the key properties of 5-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole?
5-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole has a molecular weight of 247.32 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 2214409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).