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

C13H13BrFN5O3 — CID 139510712

IUPAC[(Z)-2-[[4-(5-bromo-3-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESCc1cc(Br)cnc1-n1cnn(C/C(=C\F)CNC(=O)O)c1=O
InChIInChI=1S/C13H13BrFN5O3/c1-8-2-10(14)5-16-11(8)19-7-18-20(13(19)23)6-9(3-15)4-17-12(21)22/h2-3,5,7,17H,4,6H2,1H3,(H,21,22)/b9-3-
InChIKeyGXMSGLHUJYTQOV-OQFOIZHKSA-N
MW386.18 g/mol
LogP1.62
Rot. Bonds5

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

[(Z)-2-[[4-(5-bromo-3-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (PubChem CID 139510712) has the molecular formula C13H13BrFN5O3 and a molecular weight of 386.18 g/mol. Its IUPAC name is [(Z)-2-[[4-(5-bromo-3-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[(Z)-2-[[4-(5-bromo-3-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
PubChem CID139510712
Molecular FormulaC13H13BrFN5O3
Molecular Weight386.18 g/mol
Exact Mass385.02
IUPAC Name[(Z)-2-[[4-(5-bromo-3-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESCc1cc(Br)cnc1-n1cnn(C/C(=C\F)CNC(=O)O)c1=O
InChIInChI=1S/C13H13BrFN5O3/c1-8-2-10(14)5-16-11(8)19-7-18-20(13(19)23)6-9(3-15)4-17-12(21)22/h2-3,5,7,17H,4,6H2,1H3,(H,21,22)/b9-3-
InChIKeyGXMSGLHUJYTQOV-OQFOIZHKSA-N
XLogP1.62
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.18
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-Butyl (3-bromo-5-methylpyridin-2-yl)carbamate
CID 70701046
3-[(3-bromo-5-methyl-2-pyridinyl)carbamoylamino]-N,2,2-trimethylpropanamide
CID 86797331
N-(5-bromo-3-methylpyridin-2-yl)-2,2,2-trifluoroacetamide
CID 84307382
tert-Butyl (5-bromo-3-(trifluoromethyl)pyridin-2-yl)carbamate
CID 90111891
[(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
[2-(Methylamino)-5-(trifluoromethyl)-3-pyridinyl]methylcarbamic acid
CID 123440303
[(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

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[[4-(5-bromo-3-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The IUPAC name of [(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) is [(Z)-2-[[4-(5-bromo-3-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.
What is the SMILES notation for [(Z)-2-[[4-(5-bromo-3-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [(Z)-2-[[4-(5-bromo-3-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is Cc1cc(Br)cnc1-n1cnn(C/C(=C\F)CNC(=O)O)c1=O.
What is the InChIKey of [(Z)-2-[[4-(5-bromo-3-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The InChIKey is GXMSGLHUJYTQOV-OQFOIZHKSA-N. The full InChI is InChI=1S/C13H13BrFN5O3/c1-8-2-10(14)5-16-11(8)19-7-18-20(13(19)23)6-9(3-15)4-17-12(21)22/h2-3,5,7,17H,4,6H2,1H3,(H,21,22)/b9-3-.
What are the key properties of [(Z)-2-[[4-(5-bromo-3-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
[(Z)-2-[[4-(5-bromo-3-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid has a molecular weight of 386.18 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[[4-(5-bromo-3-methyl-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 139510712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).