ethyl 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C19H17FN6O2S — CID 2816393

IUPACethyl 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(Cn2nnc3ccccc32)n1-c1ccc(F)cc1
InChIInChI=1S/C19H17FN6O2S/c1-2-28-18(27)12-29-19-23-22-17(26(19)14-9-7-13(20)8-10-14)11-25-16-6-4-3-5-15(16)21-24-25/h3-10H,2,11-12H2,1H3
InChIKeyXSJCMWUOTBYRKN-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.85
Rot. Bonds7

About ethyl 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2816393) has the molecular formula C19H17FN6O2S and a molecular weight of 412.45 g/mol. Its IUPAC name is ethyl 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2816393
Molecular FormulaC19H17FN6O2S
Molecular Weight412.45 g/mol
Exact Mass412.11
IUPAC Nameethyl 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(Cn2nnc3ccccc32)n1-c1ccc(F)cc1
InChIInChI=1S/C19H17FN6O2S/c1-2-28-18(27)12-29-19-23-22-17(26(19)14-9-7-13(20)8-10-14)11-25-16-6-4-3-5-15(16)21-24-25/h3-10H,2,11-12H2,1H3
InChIKeyXSJCMWUOTBYRKN-UHFFFAOYSA-N
XLogP2.85
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2816393) is ethyl 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(Cn2nnc3ccccc32)n1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is XSJCMWUOTBYRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O2S/c1-2-28-18(27)12-29-19-23-22-17(26(19)14-9-7-13(20)8-10-14)11-25-16-6-4-3-5-15(16)21-24-25/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 412.45 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(benzotriazol-1-ylmethyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2816393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).