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

C12H12BrFN4O3S — CID 139510799

IUPAC[(E)-2-[[4-[(4-bromothiophen-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(Cc2cc(Br)cs2)c1=O
InChIInChI=1S/C12H12BrFN4O3S/c13-9-1-10(22-6-9)5-17-7-16-18(12(17)21)4-8(2-14)3-15-11(19)20/h1-2,6-7,15H,3-5H2,(H,19,20)/b8-2+
InChIKeyPMVQGNLRWJSHRR-KRXBUXKQSA-N
MW391.22 g/mol
LogP2.04
Rot. Bonds6

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

[(E)-2-[[4-[(4-bromothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (PubChem CID 139510799) has the molecular formula C12H12BrFN4O3S and a molecular weight of 391.22 g/mol. Its IUPAC name is [(E)-2-[[4-[(4-bromothiophen-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-[(4-bromothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
PubChem CID139510799
Molecular FormulaC12H12BrFN4O3S
Molecular Weight391.22 g/mol
Exact Mass389.98
IUPAC Name[(E)-2-[[4-[(4-bromothiophen-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(Cc2cc(Br)cs2)c1=O
InChIInChI=1S/C12H12BrFN4O3S/c13-9-1-10(22-6-9)5-17-7-16-18(12(17)21)4-8(2-14)3-15-11(19)20/h1-2,6-7,15H,3-5H2,(H,19,20)/b8-2+
InChIKeyPMVQGNLRWJSHRR-KRXBUXKQSA-N
XLogP2.04
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[4-[(4-bromothiophen-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-[(4-bromothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (CID 139510799) is [(E)-2-[[4-[(4-bromothiophen-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-[(4-bromothiophen-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-[(4-bromothiophen-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(Cc2cc(Br)cs2)c1=O.
What is the InChIKey of [(E)-2-[[4-[(4-bromothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The InChIKey is PMVQGNLRWJSHRR-KRXBUXKQSA-N. The full InChI is InChI=1S/C12H12BrFN4O3S/c13-9-1-10(22-6-9)5-17-7-16-18(12(17)21)4-8(2-14)3-15-11(19)20/h1-2,6-7,15H,3-5H2,(H,19,20)/b8-2+.
What are the key properties of [(E)-2-[[4-[(4-bromothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
[(E)-2-[[4-[(4-bromothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid has a molecular weight of 391.22 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[[4-[(4-bromothiophen-2-yl)methyl]-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 139510799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).