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

C15H16FN3O2 — CID 56664985

IUPACmethyl 5-cyclopentyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C2CCCC2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H16FN3O2/c1-21-15(20)13-17-14(10-4-2-3-5-10)19(18-13)12-8-6-11(16)7-9-12/h6-10H,2-5H2,1H3
InChIKeyVXYKVRKBMFJDQD-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.85
Rot. Bonds3

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

methyl 5-cyclopentyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate (PubChem CID 56664985) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is methyl 5-cyclopentyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyclopentyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
PubChem CID56664985
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Namemethyl 5-cyclopentyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C2CCCC2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C15H16FN3O2/c1-21-15(20)13-17-14(10-4-2-3-5-10)19(18-13)12-8-6-11(16)7-9-12/h6-10H,2-5H2,1H3
InChIKeyVXYKVRKBMFJDQD-UHFFFAOYSA-N
XLogP2.85
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopentyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-cyclopentyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate (CID 56664985) is methyl 5-cyclopentyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-cyclopentyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-cyclopentyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(C2CCCC2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of methyl 5-cyclopentyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
The InChIKey is VXYKVRKBMFJDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-21-15(20)13-17-14(10-4-2-3-5-10)19(18-13)12-8-6-11(16)7-9-12/h6-10H,2-5H2,1H3.
What are the key properties of methyl 5-cyclopentyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate?
methyl 5-cyclopentyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate has a molecular weight of 289.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopentyl-1-(4-fluorophenyl)-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 56664985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).