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

C15H19N3OS — CID 2215072

IUPAC5-(4-butoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
SMILESC=CCSc1n[nH]c(-c2ccc(OCCCC)cc2)n1
InChIInChI=1S/C15H19N3OS/c1-3-5-10-19-13-8-6-12(7-9-13)14-16-15(18-17-14)20-11-4-2/h4,6-9H,2-3,5,10-11H2,1H3,(H,16,17,18)
InChIKeyNXJCLXHWJLYYRS-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.93
Rot. Bonds8

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

5-(4-butoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole (PubChem CID 2215072) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
PubChem CID2215072
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name5-(4-butoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
SMILESC=CCSc1n[nH]c(-c2ccc(OCCCC)cc2)n1
InChIInChI=1S/C15H19N3OS/c1-3-5-10-19-13-8-6-12(7-9-13)14-16-15(18-17-14)20-11-4-2/h4,6-9H,2-3,5,10-11H2,1H3,(H,16,17,18)
InChIKeyNXJCLXHWJLYYRS-UHFFFAOYSA-N
XLogP3.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-(4-butoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole (CID 2215072) is 5-(4-butoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-butoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-butoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole is C=CCSc1n[nH]c(-c2ccc(OCCCC)cc2)n1.
What is the InChIKey of 5-(4-butoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole?
The InChIKey is NXJCLXHWJLYYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-3-5-10-19-13-8-6-12(7-9-13)14-16-15(18-17-14)20-11-4-2/h4,6-9H,2-3,5,10-11H2,1H3,(H,16,17,18).
What are the key properties of 5-(4-butoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole?
5-(4-butoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole has a molecular weight of 289.40 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-3-prop-2-enylsulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 2215072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).