3-(2,2-dimethoxyethyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole

C15H19N3O2S — CID 2768535

IUPAC3-(2,2-dimethoxyethyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(CC(OC)OC)n1-c1ccccc1
InChIInChI=1S/C15H19N3O2S/c1-4-10-21-15-17-16-13(11-14(19-2)20-3)18(15)12-8-6-5-7-9-12/h4-9,14H,1,10-11H2,2-3H3
InChIKeyLDVBDBQWZCIOLV-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.71
Rot. Bonds8

About 3-(2,2-dimethoxyethyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole

3-(2,2-dimethoxyethyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole (PubChem CID 2768535) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,2-dimethoxyethyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole
PubChem CID2768535
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-(2,2-dimethoxyethyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(CC(OC)OC)n1-c1ccccc1
InChIInChI=1S/C15H19N3O2S/c1-4-10-21-15-17-16-13(11-14(19-2)20-3)18(15)12-8-6-5-7-9-12/h4-9,14H,1,10-11H2,2-3H3
InChIKeyLDVBDBQWZCIOLV-UHFFFAOYSA-N
XLogP2.71
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(2,2-dimethoxyethyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole (CID 2768535) is 3-(2,2-dimethoxyethyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(2,2-dimethoxyethyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(2,2-dimethoxyethyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole is C=CCSc1nnc(CC(OC)OC)n1-c1ccccc1.
What is the InChIKey of 3-(2,2-dimethoxyethyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
The InChIKey is LDVBDBQWZCIOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-4-10-21-15-17-16-13(11-14(19-2)20-3)18(15)12-8-6-5-7-9-12/h4-9,14H,1,10-11H2,2-3H3.
What are the key properties of 3-(2,2-dimethoxyethyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole?
3-(2,2-dimethoxyethyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole has a molecular weight of 305.40 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethyl)-4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 2768535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).