methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate

C7H8BrN3O2 — CID 78925163

IUPACmethyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate
SMILESC=C(Br)Cn1cnc(C(=O)OC)n1
InChIInChI=1S/C7H8BrN3O2/c1-5(8)3-11-4-9-6(10-11)7(12)13-2/h4H,1,3H2,2H3
InChIKeyQFCWFPSMNBYHNB-UHFFFAOYSA-N
MW246.06 g/mol
LogP0.97
Rot. Bonds3

About methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate

methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate (PubChem CID 78925163) has the molecular formula C7H8BrN3O2 and a molecular weight of 246.06 g/mol. Its IUPAC name is methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate
PubChem CID78925163
Molecular FormulaC7H8BrN3O2
Molecular Weight246.06 g/mol
Exact Mass244.98
IUPAC Namemethyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate
SMILESC=C(Br)Cn1cnc(C(=O)OC)n1
InChIInChI=1S/C7H8BrN3O2/c1-5(8)3-11-4-9-6(10-11)7(12)13-2/h4H,1,3H2,2H3
InChIKeyQFCWFPSMNBYHNB-UHFFFAOYSA-N
XLogP0.97
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-oxo-2-(pentan-3-ylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 78955725
methyl 1-[2-oxo-2-(propylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 78925205
methyl 1-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxylate
CID 78955676
methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate
CID 115622681
methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
methyl 1-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-carboxylate
CID 78955717
methyl 1-(2-oxo-4-phenylbutyl)-1,2,4-triazole-3-carboxylate
CID 44604341
methyl 1-[2-(2-hydroxyethylamino)ethyl]-1,2,4-triazole-3-carboxylate
CID 166457080
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
methyl 1-(3-cyanopropyl)-1,2,4-triazole-3-carboxylate
CID 78925123
methyl 1-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-1,2,4-triazole-3-carboxylate
CID 71861606
methyl 1-[(3-bromophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78925189

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate (CID 78925163) is methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate is C=C(Br)Cn1cnc(C(=O)OC)n1.
What is the InChIKey of methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is QFCWFPSMNBYHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3O2/c1-5(8)3-11-4-9-6(10-11)7(12)13-2/h4H,1,3H2,2H3.
What are the key properties of methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate?
methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 246.06 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-bromoprop-2-enyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 78925163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).