2-[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]ethyl 2-methylpropanoate

C15H19N3O3S — CID 10663568

IUPAC2-[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]ethyl 2-methylpropanoate
SMILESCOc1ccc(-c2nc(=S)n(CCOC(=O)C(C)C)[nH]2)cc1
InChIInChI=1S/C15H19N3O3S/c1-10(2)14(19)21-9-8-18-15(22)16-13(17-18)11-4-6-12(20-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,16,17,22)
InChIKeyOHIGYPGREHZLKM-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.82
Rot. Bonds6

About 2-[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]ethyl 2-methylpropanoate

2-[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]ethyl 2-methylpropanoate (PubChem CID 10663568) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]ethyl 2-methylpropanoate
PubChem CID10663568
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name2-[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]ethyl 2-methylpropanoate
SMILESCOc1ccc(-c2nc(=S)n(CCOC(=O)C(C)C)[nH]2)cc1
InChIInChI=1S/C15H19N3O3S/c1-10(2)14(19)21-9-8-18-15(22)16-13(17-18)11-4-6-12(20-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,16,17,22)
InChIKeyOHIGYPGREHZLKM-UHFFFAOYSA-N
XLogP2.82
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]ethyl 2-methylpropanoate?
The IUPAC name of 2-[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]ethyl 2-methylpropanoate (CID 10663568) is 2-[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]ethyl 2-methylpropanoate is COc1ccc(-c2nc(=S)n(CCOC(=O)C(C)C)[nH]2)cc1.
What is the InChIKey of 2-[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]ethyl 2-methylpropanoate?
The InChIKey is OHIGYPGREHZLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-10(2)14(19)21-9-8-18-15(22)16-13(17-18)11-4-6-12(20-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,16,17,22).
What are the key properties of 2-[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]ethyl 2-methylpropanoate?
2-[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]ethyl 2-methylpropanoate has a molecular weight of 321.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]ethyl 2-methylpropanoate is sourced from PubChem (CID 10663568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).