[(E)-2-[[4-[(5-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid

C16H14BrFN4O3S — CID 139511034

IUPAC[(E)-2-[[4-[(5-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NC/C(=C\F)Cn1ncn(Cc2cc3cc(Br)ccc3s2)c1=O
InChIInChI=1S/C16H14BrFN4O3S/c17-12-1-2-14-11(3-12)4-13(26-14)8-21-9-20-22(16(21)25)7-10(5-18)6-19-15(23)24/h1-5,9,19H,6-8H2,(H,23,24)/b10-5+
InChIKeyQJKGTNQLYIJZNA-BJMVGYQFSA-N
MW441.28 g/mol
LogP3.19
Rot. Bonds6

About [(E)-2-[[4-[(5-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid

[(E)-2-[[4-[(5-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (PubChem CID 139511034) has the molecular formula C16H14BrFN4O3S and a molecular weight of 441.28 g/mol. Its IUPAC name is [(E)-2-[[4-[(5-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[(E)-2-[[4-[(5-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
PubChem CID139511034
Molecular FormulaC16H14BrFN4O3S
Molecular Weight441.28 g/mol
Exact Mass440.00
IUPAC Name[(E)-2-[[4-[(5-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NC/C(=C\F)Cn1ncn(Cc2cc3cc(Br)ccc3s2)c1=O
InChIInChI=1S/C16H14BrFN4O3S/c17-12-1-2-14-11(3-12)4-13(26-14)8-21-9-20-22(16(21)25)7-10(5-18)6-19-15(23)24/h1-5,9,19H,6-8H2,(H,23,24)/b10-5+
InChIKeyQJKGTNQLYIJZNA-BJMVGYQFSA-N
XLogP3.19
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[4-[(5-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The IUPAC name of [(E)-2-[[4-[(5-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (CID 139511034) is [(E)-2-[[4-[(5-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.
What is the SMILES notation for [(E)-2-[[4-[(5-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [(E)-2-[[4-[(5-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is O=C(O)NC/C(=C\F)Cn1ncn(Cc2cc3cc(Br)ccc3s2)c1=O.
What is the InChIKey of [(E)-2-[[4-[(5-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The InChIKey is QJKGTNQLYIJZNA-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H14BrFN4O3S/c17-12-1-2-14-11(3-12)4-13(26-14)8-21-9-20-22(16(21)25)7-10(5-18)6-19-15(23)24/h1-5,9,19H,6-8H2,(H,23,24)/b10-5+.
What are the key properties of [(E)-2-[[4-[(5-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
[(E)-2-[[4-[(5-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid has a molecular weight of 441.28 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[[4-[(5-bromo-1-benzothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 139511034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).