[2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid

C12H10BrF2N5O3 — CID 154928537

IUPAC[2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NCC(Cn1ncn(-c2cccc(Br)n2)c1=O)=C(F)F
InChIInChI=1S/C12H10BrF2N5O3/c13-8-2-1-3-9(18-8)19-6-17-20(12(19)23)5-7(10(14)15)4-16-11(21)22/h1-3,6,16H,4-5H2,(H,21,22)
InChIKeyPEQTZTLPAOBLTN-UHFFFAOYSA-N
MW390.14 g/mol
LogP1.61
Rot. Bonds5

About [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid

[2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid (PubChem CID 154928537) has the molecular formula C12H10BrF2N5O3 and a molecular weight of 390.14 g/mol. Its IUPAC name is [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
PubChem CID154928537
Molecular FormulaC12H10BrF2N5O3
Molecular Weight390.14 g/mol
Exact Mass388.99
IUPAC Name[2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NCC(Cn1ncn(-c2cccc(Br)n2)c1=O)=C(F)F
InChIInChI=1S/C12H10BrF2N5O3/c13-8-2-1-3-9(18-8)19-6-17-20(12(19)23)5-7(10(14)15)4-16-11(21)22/h1-3,6,16H,4-5H2,(H,21,22)
InChIKeyPEQTZTLPAOBLTN-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid?
The IUPAC name of [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid (CID 154928537) is [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid.
What is the SMILES notation for [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid is O=C(O)NCC(Cn1ncn(-c2cccc(Br)n2)c1=O)=C(F)F.
What is the InChIKey of [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid?
The InChIKey is PEQTZTLPAOBLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2N5O3/c13-8-2-1-3-9(18-8)19-6-17-20(12(19)23)5-7(10(14)15)4-16-11(21)22/h1-3,6,16H,4-5H2,(H,21,22).
What are the key properties of [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid?
[2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid has a molecular weight of 390.14 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(6-bromo-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 154928537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).