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

C13H10BrF3N4O3 — CID 139511043

IUPAC[(E)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NC/C(=C\F)Cn1ncn(-c2cc(F)c(Br)c(F)c2)c1=O
InChIInChI=1S/C13H10BrF3N4O3/c14-11-9(16)1-8(2-10(11)17)20-6-19-21(13(20)24)5-7(3-15)4-18-12(22)23/h1-3,6,18H,4-5H2,(H,22,23)/b7-3+
InChIKeyYNSLYOHNYCXNKX-XVNBXDOJSA-N
MW407.15 g/mol
LogP2.20
Rot. Bonds5

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

[(E)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (PubChem CID 139511043) has the molecular formula C13H10BrF3N4O3 and a molecular weight of 407.15 g/mol. Its IUPAC name is [(E)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[(E)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
PubChem CID139511043
Molecular FormulaC13H10BrF3N4O3
Molecular Weight407.15 g/mol
Exact Mass405.99
IUPAC Name[(E)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NC/C(=C\F)Cn1ncn(-c2cc(F)c(Br)c(F)c2)c1=O
InChIInChI=1S/C13H10BrF3N4O3/c14-11-9(16)1-8(2-10(11)17)20-6-19-21(13(20)24)5-7(3-15)4-18-12(22)23/h1-3,6,18H,4-5H2,(H,22,23)/b7-3+
InChIKeyYNSLYOHNYCXNKX-XVNBXDOJSA-N
XLogP2.20
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.15
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The IUPAC name of [(E)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (CID 139511043) is [(E)-2-[[4-(4-bromo-3,5-difluorophenyl)-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-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [(E)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is O=C(O)NC/C(=C\F)Cn1ncn(-c2cc(F)c(Br)c(F)c2)c1=O.
What is the InChIKey of [(E)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
The InChIKey is YNSLYOHNYCXNKX-XVNBXDOJSA-N. The full InChI is InChI=1S/C13H10BrF3N4O3/c14-11-9(16)1-8(2-10(11)17)20-6-19-21(13(20)24)5-7(3-15)4-18-12(22)23/h1-3,6,18H,4-5H2,(H,22,23)/b7-3+.
What are the key properties of [(E)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
[(E)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid has a molecular weight of 407.15 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[[4-(4-bromo-3,5-difluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 139511043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).