ethyl 3-[4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]triazole-4-carboxylate

C20H17N5O2S — CID 175293448

IUPACethyl 3-[4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cnnn1-c1ccc(-c2ccccc2-c2nnc(C)s2)cc1
InChIInChI=1S/C20H17N5O2S/c1-3-27-20(26)18-12-21-24-25(18)15-10-8-14(9-11-15)16-6-4-5-7-17(16)19-23-22-13(2)28-19/h4-12H,3H2,1-2H3
InChIKeyNEXFJTHLWHZZBZ-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.94
Rot. Bonds5

About ethyl 3-[4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]triazole-4-carboxylate

ethyl 3-[4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]triazole-4-carboxylate (PubChem CID 175293448) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is ethyl 3-[4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]triazole-4-carboxylate
PubChem CID175293448
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Nameethyl 3-[4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cnnn1-c1ccc(-c2ccccc2-c2nnc(C)s2)cc1
InChIInChI=1S/C20H17N5O2S/c1-3-27-20(26)18-12-21-24-25(18)15-10-8-14(9-11-15)16-6-4-5-7-17(16)19-23-22-13(2)28-19/h4-12H,3H2,1-2H3
InChIKeyNEXFJTHLWHZZBZ-UHFFFAOYSA-N
XLogP3.94
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]triazole-4-carboxylate?
The IUPAC name of ethyl 3-[4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]triazole-4-carboxylate (CID 175293448) is ethyl 3-[4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 3-[4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]triazole-4-carboxylate is CCOC(=O)c1cnnn1-c1ccc(-c2ccccc2-c2nnc(C)s2)cc1.
What is the InChIKey of ethyl 3-[4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]triazole-4-carboxylate?
The InChIKey is NEXFJTHLWHZZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-3-27-20(26)18-12-21-24-25(18)15-10-8-14(9-11-15)16-6-4-5-7-17(16)19-23-22-13(2)28-19/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 3-[4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]triazole-4-carboxylate?
ethyl 3-[4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]triazole-4-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl]triazole-4-carboxylate is sourced from PubChem (CID 175293448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).