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

C15H13FN4O2S — CID 69094030

IUPACethyl 2-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2nccs2)nn1Cc1ccccc1F
InChIInChI=1S/C15H13FN4O2S/c1-2-22-15(21)13-18-12(14-17-7-8-23-14)19-20(13)9-10-5-3-4-6-11(10)16/h3-8H,2,9H2,1H3
InChIKeyXRTNTDBCPYFPJM-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.77
Rot. Bonds5

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

ethyl 2-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate (PubChem CID 69094030) has the molecular formula C15H13FN4O2S and a molecular weight of 332.36 g/mol. Its IUPAC name is ethyl 2-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate
PubChem CID69094030
Molecular FormulaC15H13FN4O2S
Molecular Weight332.36 g/mol
Exact Mass332.07
IUPAC Nameethyl 2-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(-c2nccs2)nn1Cc1ccccc1F
InChIInChI=1S/C15H13FN4O2S/c1-2-22-15(21)13-18-12(14-17-7-8-23-14)19-20(13)9-10-5-3-4-6-11(10)16/h3-8H,2,9H2,1H3
InChIKeyXRTNTDBCPYFPJM-UHFFFAOYSA-N
XLogP2.77
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 2-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate (CID 69094030) is ethyl 2-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(-c2nccs2)nn1Cc1ccccc1F.
What is the InChIKey of ethyl 2-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate?
The InChIKey is XRTNTDBCPYFPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2S/c1-2-22-15(21)13-18-12(14-17-7-8-23-14)19-20(13)9-10-5-3-4-6-11(10)16/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate?
ethyl 2-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-fluorophenyl)methyl]-5-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 69094030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).