methyl 1-[(4-fluoro-2-methoxycarbonyl-1-benzothiophen-3-yl)methyl]-1,2,4-triazole-3-carboxylate

C15H12FN3O4S — CID 91642662

IUPACmethyl 1-[(4-fluoro-2-methoxycarbonyl-1-benzothiophen-3-yl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2c(C(=O)OC)sc3cccc(F)c23)n1
InChIInChI=1S/C15H12FN3O4S/c1-22-14(20)12-8(11-9(16)4-3-5-10(11)24-12)6-19-7-17-13(18-19)15(21)23-2/h3-5,7H,6H2,1-2H3
InChIKeyDFIMOFJPHDQCAE-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.25
Rot. Bonds4

About methyl 1-[(4-fluoro-2-methoxycarbonyl-1-benzothiophen-3-yl)methyl]-1,2,4-triazole-3-carboxylate

methyl 1-[(4-fluoro-2-methoxycarbonyl-1-benzothiophen-3-yl)methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 91642662) has the molecular formula C15H12FN3O4S and a molecular weight of 349.34 g/mol. Its IUPAC name is methyl 1-[(4-fluoro-2-methoxycarbonyl-1-benzothiophen-3-yl)methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-fluoro-2-methoxycarbonyl-1-benzothiophen-3-yl)methyl]-1,2,4-triazole-3-carboxylate
PubChem CID91642662
Molecular FormulaC15H12FN3O4S
Molecular Weight349.34 g/mol
Exact Mass349.05
IUPAC Namemethyl 1-[(4-fluoro-2-methoxycarbonyl-1-benzothiophen-3-yl)methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(Cc2c(C(=O)OC)sc3cccc(F)c23)n1
InChIInChI=1S/C15H12FN3O4S/c1-22-14(20)12-8(11-9(16)4-3-5-10(11)24-12)6-19-7-17-13(18-19)15(21)23-2/h3-5,7H,6H2,1-2H3
InChIKeyDFIMOFJPHDQCAE-UHFFFAOYSA-N
XLogP2.25
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-fluoro-2-methoxycarbonyl-1-benzothiophen-3-yl)methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(4-fluoro-2-methoxycarbonyl-1-benzothiophen-3-yl)methyl]-1,2,4-triazole-3-carboxylate (CID 91642662) is methyl 1-[(4-fluoro-2-methoxycarbonyl-1-benzothiophen-3-yl)methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-fluoro-2-methoxycarbonyl-1-benzothiophen-3-yl)methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(4-fluoro-2-methoxycarbonyl-1-benzothiophen-3-yl)methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(Cc2c(C(=O)OC)sc3cccc(F)c23)n1.
What is the InChIKey of methyl 1-[(4-fluoro-2-methoxycarbonyl-1-benzothiophen-3-yl)methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is DFIMOFJPHDQCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O4S/c1-22-14(20)12-8(11-9(16)4-3-5-10(11)24-12)6-19-7-17-13(18-19)15(21)23-2/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 1-[(4-fluoro-2-methoxycarbonyl-1-benzothiophen-3-yl)methyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[(4-fluoro-2-methoxycarbonyl-1-benzothiophen-3-yl)methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-fluoro-2-methoxycarbonyl-1-benzothiophen-3-yl)methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 91642662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).