ethyl 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C17H17N3O3S — CID 652024

IUPACethyl 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccco2)n1-c1ccc(C)cc1
InChIInChI=1S/C17H17N3O3S/c1-3-22-15(21)11-24-17-19-18-16(14-5-4-10-23-14)20(17)13-8-6-12(2)7-9-13/h4-10H,3,11H2,1-2H3
InChIKeyTXKIKOBJADLLOU-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.49
Rot. Bonds6

About ethyl 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 652024) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is ethyl 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID652024
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Nameethyl 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccco2)n1-c1ccc(C)cc1
InChIInChI=1S/C17H17N3O3S/c1-3-22-15(21)11-24-17-19-18-16(14-5-4-10-23-14)20(17)13-8-6-12(2)7-9-13/h4-10H,3,11H2,1-2H3
InChIKeyTXKIKOBJADLLOU-UHFFFAOYSA-N
XLogP3.49
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 652024) is ethyl 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccco2)n1-c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is TXKIKOBJADLLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-3-22-15(21)11-24-17-19-18-16(14-5-4-10-23-14)20(17)13-8-6-12(2)7-9-13/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 343.41 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 652024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).