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

C14H14BrF2N5O3 — CID 175499478

IUPAC[2-[[4-[(5-bromo-2-pyridinyl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate
SMILESCc1nn(CC(COC(N)=O)=C(F)F)c(=O)n1Cc1ccc(Br)cn1
InChIInChI=1S/C14H14BrF2N5O3/c1-8-20-22(5-9(12(16)17)7-25-13(18)23)14(24)21(8)6-11-3-2-10(15)4-19-11/h2-4H,5-7H2,1H3,(H2,18,23)
InChIKeyWSSCQUNACAFHLF-UHFFFAOYSA-N
MW418.20 g/mol
LogP1.80
Rot. Bonds6

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

[2-[[4-[(5-bromo-2-pyridinyl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate (PubChem CID 175499478) has the molecular formula C14H14BrF2N5O3 and a molecular weight of 418.20 g/mol. Its IUPAC name is [2-[[4-[(5-bromo-2-pyridinyl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate.

Molecular Properties

Compound Name[2-[[4-[(5-bromo-2-pyridinyl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate
PubChem CID175499478
Molecular FormulaC14H14BrF2N5O3
Molecular Weight418.20 g/mol
Exact Mass417.02
IUPAC Name[2-[[4-[(5-bromo-2-pyridinyl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate
SMILESCc1nn(CC(COC(N)=O)=C(F)F)c(=O)n1Cc1ccc(Br)cn1
InChIInChI=1S/C14H14BrF2N5O3/c1-8-20-22(5-9(12(16)17)7-25-13(18)23)14(24)21(8)6-11-3-2-10(15)4-19-11/h2-4H,5-7H2,1H3,(H2,18,23)
InChIKeyWSSCQUNACAFHLF-UHFFFAOYSA-N
XLogP1.80
TPSA105.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.20
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(5-bromo-2-pyridinyl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate?
The IUPAC name of [2-[[4-[(5-bromo-2-pyridinyl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate (CID 175499478) is [2-[[4-[(5-bromo-2-pyridinyl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate.
What is the SMILES notation for [2-[[4-[(5-bromo-2-pyridinyl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate?
The canonical SMILES for [2-[[4-[(5-bromo-2-pyridinyl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate is Cc1nn(CC(COC(N)=O)=C(F)F)c(=O)n1Cc1ccc(Br)cn1.
What is the InChIKey of [2-[[4-[(5-bromo-2-pyridinyl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate?
The InChIKey is WSSCQUNACAFHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2N5O3/c1-8-20-22(5-9(12(16)17)7-25-13(18)23)14(24)21(8)6-11-3-2-10(15)4-19-11/h2-4H,5-7H2,1H3,(H2,18,23).
What are the key properties of [2-[[4-[(5-bromo-2-pyridinyl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate?
[2-[[4-[(5-bromo-2-pyridinyl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate has a molecular weight of 418.20 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(5-bromo-2-pyridinyl)methyl]-3-methyl-5-oxo-1,2,4-triazol-1-yl]methyl]-3,3-difluoroprop-2-enyl] carbamate is sourced from PubChem (CID 175499478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).