methyl 5-cyclopropyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate

C13H12FN3O2 — CID 56668424

IUPACmethyl 5-cyclopropyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C2CC2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H12FN3O2/c1-19-13(18)11-15-12(8-2-3-8)17(16-11)10-6-4-9(14)5-7-10/h4-8H,2-3H2,1H3
InChIKeyNSZCTAKEXVDNBB-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.07
Rot. Bonds3

About methyl 5-cyclopropyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate

methyl 5-cyclopropyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate (PubChem CID 56668424) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is methyl 5-cyclopropyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
PubChem CID56668424
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Namemethyl 5-cyclopropyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C2CC2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C13H12FN3O2/c1-19-13(18)11-15-12(8-2-3-8)17(16-11)10-6-4-9(14)5-7-10/h4-8H,2-3H2,1H3
InChIKeyNSZCTAKEXVDNBB-UHFFFAOYSA-N
XLogP2.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

ethyl 1-(4-chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylate
CID 1487021
ethyl 1-phenyl-1H-1,2,4-triazole-3-carboxylate
CID 6621748
ethyl 5-methyl-1-(4-nitrophenyl)-1H-1,2,4-triazole-3-carboxylate
CID 1487008
5-Methyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid
CID 22064626
Methyl 1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 25592270
Methyl 5-cyclohexyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
CID 54753097
Methyl 5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 56658057
Methyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 56661570
Methyl 1-(4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylate
CID 56661571
Methyl 5-cyclopentyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
CID 56664985
Methyl 5-cyclopentyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 56664986
Methyl 1-(3-bromophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 56668422

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-cyclopropyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate (CID 56668424) is methyl 5-cyclopropyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-cyclopropyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-cyclopropyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(C2CC2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of methyl 5-cyclopropyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is NSZCTAKEXVDNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-19-13(18)11-15-12(8-2-3-8)17(16-11)10-6-4-9(14)5-7-10/h4-8H,2-3H2,1H3.
What are the key properties of methyl 5-cyclopropyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
methyl 5-cyclopropyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 261.26 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 56668424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).