[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 139510808

IUPAC[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)NCC(=CF)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)
InChIKeyNDTRAXAWAPZIFJ-UHFFFAOYSA-N
MW390.14 g/mol
LogP1.45
Rot. Bonds5

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

[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 139510808) has the molecular formula C12H10BrF2N5O3 and a molecular weight of 390.14 g/mol. Its IUPAC name is [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[2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid
PubChem CID139510808
Molecular FormulaC12H10BrF2N5O3
Molecular Weight390.14 g/mol
Exact Mass388.99
IUPAC Name[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)NCC(=CF)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)
InChIKeyNDTRAXAWAPZIFJ-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of [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 [2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid (CID 139510808) is [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 [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 [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)NCC(=CF)Cn1ncn(-c2ncc(Br)cc2F)c1=O.
What is the InChIKey of [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-UHFFFAOYSA-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).
What are the key properties of [2-[[4-(5-bromo-3-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamic acid?
[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 [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 139510808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).