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

C11H9BrF2N6O3 — CID 166060484

IUPAC[2-[[4-(5-bromopyrazin-2-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NCC(Cn1ncn(-c2cnc(Br)cn2)c1=O)=C(F)F
InChIInChI=1S/C11H9BrF2N6O3/c12-7-2-16-8(3-15-7)19-5-18-20(11(19)23)4-6(9(13)14)1-17-10(21)22/h2-3,5,17H,1,4H2,(H,21,22)
InChIKeyRCYJZDPHDBASQS-UHFFFAOYSA-N
MW391.13 g/mol
LogP1.00
Rot. Bonds5

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

[2-[[4-(5-bromopyrazin-2-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid (PubChem CID 166060484) has the molecular formula C11H9BrF2N6O3 and a molecular weight of 391.13 g/mol. Its IUPAC name is [2-[[4-(5-bromopyrazin-2-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[2-[[4-(5-bromopyrazin-2-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
PubChem CID166060484
Molecular FormulaC11H9BrF2N6O3
Molecular Weight391.13 g/mol
Exact Mass389.99
IUPAC Name[2-[[4-(5-bromopyrazin-2-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid
SMILESO=C(O)NCC(Cn1ncn(-c2cnc(Br)cn2)c1=O)=C(F)F
InChIInChI=1S/C11H9BrF2N6O3/c12-7-2-16-8(3-15-7)19-5-18-20(11(19)23)4-6(9(13)14)1-17-10(21)22/h2-3,5,17H,1,4H2,(H,21,22)
InChIKeyRCYJZDPHDBASQS-UHFFFAOYSA-N
XLogP1.00
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.13
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(5-bromopyrazin-2-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid?
The IUPAC name of [2-[[4-(5-bromopyrazin-2-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid (CID 166060484) is [2-[[4-(5-bromopyrazin-2-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid.
What is the SMILES notation for [2-[[4-(5-bromopyrazin-2-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid?
The canonical SMILES for [2-[[4-(5-bromopyrazin-2-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid is O=C(O)NCC(Cn1ncn(-c2cnc(Br)cn2)c1=O)=C(F)F.
What is the InChIKey of [2-[[4-(5-bromopyrazin-2-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid?
The InChIKey is RCYJZDPHDBASQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N6O3/c12-7-2-16-8(3-15-7)19-5-18-20(11(19)23)4-6(9(13)14)1-17-10(21)22/h2-3,5,17H,1,4H2,(H,21,22).
What are the key properties of [2-[[4-(5-bromopyrazin-2-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid?
[2-[[4-(5-bromopyrazin-2-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid has a molecular weight of 391.13 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(5-bromopyrazin-2-yl)-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl]carbamic acid is sourced from PubChem (CID 166060484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).