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

C12H10BrF2N5O3 — CID 139510807

IUPAC[(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NC/C(=C\F)Cn1ncn(-c2ncc(Br)cc2F)c1=O
InChIInChI=1S/C12H10BrF2N5O3/c13-8-1-9(15)10(16-4-8)19-6-18-20(12(19)23)5-7(2-14)3-17-11(21)22/h1-2,4,6,17H,3,5H2,(H,21,22)/b7-2+
InChIKeyNDTRAXAWAPZIFJ-FARCUNLSSA-N
MW390.14 g/mol
LogP1.45
Rot. Bonds5

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

[(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (PubChem CID 139510807) has the molecular formula C12H10BrF2N5O3 and a molecular weight of 390.14 g/mol. Its IUPAC name is [(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
PubChem CID139510807
Molecular FormulaC12H10BrF2N5O3
Molecular Weight390.14 g/mol
Exact Mass388.99
IUPAC Name[(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NC/C(=C\F)Cn1ncn(-c2ncc(Br)cc2F)c1=O
InChIInChI=1S/C12H10BrF2N5O3/c13-8-1-9(15)10(16-4-8)19-6-18-20(12(19)23)5-7(2-14)3-17-11(21)22/h1-2,4,6,17H,3,5H2,(H,21,22)/b7-2+
InChIKeyNDTRAXAWAPZIFJ-FARCUNLSSA-N
XLogP1.45
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.14
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-Butyl (5-bromo-3-fluoropyridin-2-yl)carbamate
CID 59424793
[(1S,2S)-2-[[3-bromo-5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentyl]carbamic acid
CID 118308275
[5-Bromo-3-(trifluoromethyl)-2-pyridinyl]carbamic acid
CID 118555555
4-(5-Bromo-3-fluoro-2-pyridinyl)piperazine-1-carboxylic acid
CID 123631313
[(Z)-2-[[4-(6-bromo-3-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139510610
[2-[[4-(6-Bromo-3-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139510612
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(6-bromo-2-pyridinyl)-1,2,4-triazol-3-one
CID 139510670
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-(5-bromo-2-pyridinyl)-1,2,4-triazol-3-one
CID 139510704
[(E)-2-[[4-(2-bromo-4-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139510708
[2-[[4-(2-Bromo-4-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139510709
[(Z)-2-[[4-(5-bromo-3-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139510712
[2-[[4-(5-Bromo-3-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
CID 139510713

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The IUPAC name of [(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (CID 139510807) is [(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-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-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is O=C(O)NC/C(=C\F)Cn1ncn(-c2ncc(Br)cc2F)c1=O.
What is the InChIKey of [(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The InChIKey is NDTRAXAWAPZIFJ-FARCUNLSSA-N. The full InChI is InChI=1S/C12H10BrF2N5O3/c13-8-1-9(15)10(16-4-8)19-6-18-20(12(19)23)5-7(2-14)3-17-11(21)22/h1-2,4,6,17H,3,5H2,(H,21,22)/b7-2+.
What are the key properties of [(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
[(E)-2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid has a molecular weight of 390.14 g/mol, XLogP of 1.45, 5 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-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 139510807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).