methyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate

C16H17FN6O2 — CID 56800733

IUPACmethyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CN2CCN(c3ccc(C#N)cc3F)CC2)n1
InChIInChI=1S/C16H17FN6O2/c1-25-16(24)15-19-10-23(20-15)11-21-4-6-22(7-5-21)14-3-2-12(9-18)8-13(14)17/h2-3,8,10H,4-7,11H2,1H3
InChIKeyXCHRBSCJHGFDOD-UHFFFAOYSA-N
MW344.35 g/mol
LogP0.86
Rot. Bonds4

About methyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate

methyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 56800733) has the molecular formula C16H17FN6O2 and a molecular weight of 344.35 g/mol. Its IUPAC name is methyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate
PubChem CID56800733
Molecular FormulaC16H17FN6O2
Molecular Weight344.35 g/mol
Exact Mass344.14
IUPAC Namemethyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CN2CCN(c3ccc(C#N)cc3F)CC2)n1
InChIInChI=1S/C16H17FN6O2/c1-25-16(24)15-19-10-23(20-15)11-21-4-6-22(7-5-21)14-3-2-12(9-18)8-13(14)17/h2-3,8,10H,4-7,11H2,1H3
InChIKeyXCHRBSCJHGFDOD-UHFFFAOYSA-N
XLogP0.86
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate (CID 56800733) is methyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CN2CCN(c3ccc(C#N)cc3F)CC2)n1.
What is the InChIKey of methyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is XCHRBSCJHGFDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O2/c1-25-16(24)15-19-10-23(20-15)11-21-4-6-22(7-5-21)14-3-2-12(9-18)8-13(14)17/h2-3,8,10H,4-7,11H2,1H3.
What are the key properties of methyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 344.35 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 56800733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).