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

C14H16FN3O2 — CID 56668423

IUPACmethyl 5-butyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
SMILESCCCCc1nc(C(=O)OC)nn1-c1ccc(F)cc1
InChIInChI=1S/C14H16FN3O2/c1-3-4-5-12-16-13(14(19)20-2)17-18(12)11-8-6-10(15)7-9-11/h6-9H,3-5H2,1-2H3
InChIKeyCNGWRVUFERYLBE-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.54
Rot. Bonds5

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

methyl 5-butyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate (PubChem CID 56668423) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is methyl 5-butyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-butyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
PubChem CID56668423
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Namemethyl 5-butyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
SMILESCCCCc1nc(C(=O)OC)nn1-c1ccc(F)cc1
InChIInChI=1S/C14H16FN3O2/c1-3-4-5-12-16-13(14(19)20-2)17-18(12)11-8-6-10(15)7-9-11/h6-9H,3-5H2,1-2H3
InChIKeyCNGWRVUFERYLBE-UHFFFAOYSA-N
XLogP2.54
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4-chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylate
CID 1487021
1-(4-chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 1487023
ethyl 1-phenyl-1H-1,2,4-triazole-3-carboxylate
CID 6621748
1-Phenyl-1H-1,2,4-triazole-3-carboxylic acid
CID 12316056
2-(5-Methyl-2-phenyl-1,2,4-triazol-3-yl)propan-2-ol
CID 659949
ethyl 5-methyl-1-(4-nitrophenyl)-1H-1,2,4-triazole-3-carboxylate
CID 1487008
ethyl 1-(3,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylate
CID 1473958
5-methyl-1-(4-nitrophenyl)-1H-1,2,4-triazole-3-carboxylic acid
CID 2768762
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-butyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-butyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate (CID 56668423) is methyl 5-butyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-butyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-butyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate is CCCCc1nc(C(=O)OC)nn1-c1ccc(F)cc1.
What is the InChIKey of methyl 5-butyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is CNGWRVUFERYLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-3-4-5-12-16-13(14(19)20-2)17-18(12)11-8-6-10(15)7-9-11/h6-9H,3-5H2,1-2H3.
What are the key properties of methyl 5-butyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
methyl 5-butyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 56668423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).