[2-[[4-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid

C13H14BrFN4O3S — CID 139510820

IUPAC[2-[[4-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NCC(=CF)Cn1ncn(CCc2ccc(Br)s2)c1=O
InChIInChI=1S/C13H14BrFN4O3S/c14-11-2-1-10(23-11)3-4-18-8-17-19(13(18)22)7-9(5-15)6-16-12(20)21/h1-2,5,8,16H,3-4,6-7H2,(H,20,21)
InChIKeyOJYWCQHJBWXOMV-UHFFFAOYSA-N
MW405.25 g/mol
LogP2.23
Rot. Bonds7

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

[2-[[4-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (PubChem CID 139510820) has the molecular formula C13H14BrFN4O3S and a molecular weight of 405.25 g/mol. Its IUPAC name is [2-[[4-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[2-[[4-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
PubChem CID139510820
Molecular FormulaC13H14BrFN4O3S
Molecular Weight405.25 g/mol
Exact Mass404.00
IUPAC Name[2-[[4-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NCC(=CF)Cn1ncn(CCc2ccc(Br)s2)c1=O
InChIInChI=1S/C13H14BrFN4O3S/c14-11-2-1-10(23-11)3-4-18-8-17-19(13(18)22)7-9(5-15)6-16-12(20)21/h1-2,5,8,16H,3-4,6-7H2,(H,20,21)
InChIKeyOJYWCQHJBWXOMV-UHFFFAOYSA-N
XLogP2.23
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The IUPAC name of [2-[[4-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (CID 139510820) is [2-[[4-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.
What is the SMILES notation for [2-[[4-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [2-[[4-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is O=C(O)NCC(=CF)Cn1ncn(CCc2ccc(Br)s2)c1=O.
What is the InChIKey of [2-[[4-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The InChIKey is OJYWCQHJBWXOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4O3S/c14-11-2-1-10(23-11)3-4-18-8-17-19(13(18)22)7-9(5-15)6-16-12(20)21/h1-2,5,8,16H,3-4,6-7H2,(H,20,21).
What are the key properties of [2-[[4-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
[2-[[4-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid has a molecular weight of 405.25 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 139510820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).