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

C12H11BrFN5O3 — CID 139510821

IUPAC[(Z)-2-[[4-(5-bromo-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(-c2ccc(Br)cn2)c1=O
InChIInChI=1S/C12H11BrFN5O3/c13-9-1-2-10(15-5-9)18-7-17-19(12(18)22)6-8(3-14)4-16-11(20)21/h1-3,5,7,16H,4,6H2,(H,20,21)/b8-3-
InChIKeyMTZCBAHZDPLONX-BAQGIRSFSA-N
MW372.15 g/mol
LogP1.31
Rot. Bonds5

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

[(Z)-2-[[4-(5-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (PubChem CID 139510821) has the molecular formula C12H11BrFN5O3 and a molecular weight of 372.15 g/mol. Its IUPAC name is [(Z)-2-[[4-(5-bromo-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-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
PubChem CID139510821
Molecular FormulaC12H11BrFN5O3
Molecular Weight372.15 g/mol
Exact Mass371.00
IUPAC Name[(Z)-2-[[4-(5-bromo-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(-c2ccc(Br)cn2)c1=O
InChIInChI=1S/C12H11BrFN5O3/c13-9-1-2-10(15-5-9)18-7-17-19(12(18)22)6-8(3-14)4-16-11(20)21/h1-3,5,7,16H,4,6H2,(H,20,21)/b8-3-
InChIKeyMTZCBAHZDPLONX-BAQGIRSFSA-N
XLogP1.31
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.15
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(Z)-2-[[4-(5-bromo-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

1-(5-Bromopyridin-2-yl)-3-butylurea
CID 2103155
1-(5-bromopyridin-2-yl)-2,3-dihydro-1H-imidazol-2-one
CID 103124106
tert-Butyl (3-bromopyridin-2-yl)carbamate
CID 19704035
3-[2-[(5-Bromo-2-pyridinyl)amino]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136232037
(4-Bromo-2-pyridinyl)-(2,2,2-trifluoroethyl)carbamic acid
CID 118060816
[5-Bromo-3-(trifluoromethyl)-2-pyridinyl]carbamic acid
CID 118555555
2-(5-Bromo-2-pyridinyl)-4-[(2,5-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 126710656
[(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-3-pyridinyl)-1,2,4-triazol-3-one
CID 139510620
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

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[[4-(5-bromo-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-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (CID 139510821) is [(Z)-2-[[4-(5-bromo-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-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-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(-c2ccc(Br)cn2)c1=O.
What is the InChIKey of [(Z)-2-[[4-(5-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The InChIKey is MTZCBAHZDPLONX-BAQGIRSFSA-N. The full InChI is InChI=1S/C12H11BrFN5O3/c13-9-1-2-10(15-5-9)18-7-17-19(12(18)22)6-8(3-14)4-16-11(20)21/h1-3,5,7,16H,4,6H2,(H,20,21)/b8-3-.
What are the key properties of [(Z)-2-[[4-(5-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
[(Z)-2-[[4-(5-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid has a molecular weight of 372.15 g/mol, XLogP of 1.31, 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-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 139510821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).