ethyl 4-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate

C17H20FN5O3 — CID 25452093

IUPACethyl 4-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nncc(-c3ccc(OC)c(F)c3)n2)CC1
InChIInChI=1S/C17H20FN5O3/c1-3-26-17(24)23-8-6-22(7-9-23)16-20-14(11-19-21-16)12-4-5-15(25-2)13(18)10-12/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyUNSWSRIVIHDHFI-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.96
Rot. Bonds4

About ethyl 4-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate

ethyl 4-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate (PubChem CID 25452093) has the molecular formula C17H20FN5O3 and a molecular weight of 361.38 g/mol. Its IUPAC name is ethyl 4-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
PubChem CID25452093
Molecular FormulaC17H20FN5O3
Molecular Weight361.38 g/mol
Exact Mass361.16
IUPAC Nameethyl 4-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nncc(-c3ccc(OC)c(F)c3)n2)CC1
InChIInChI=1S/C17H20FN5O3/c1-3-26-17(24)23-8-6-22(7-9-23)16-20-14(11-19-21-16)12-4-5-15(25-2)13(18)10-12/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyUNSWSRIVIHDHFI-UHFFFAOYSA-N
XLogP1.96
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate (CID 25452093) is ethyl 4-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nncc(-c3ccc(OC)c(F)c3)n2)CC1.
What is the InChIKey of ethyl 4-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
The InChIKey is UNSWSRIVIHDHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O3/c1-3-26-17(24)23-8-6-22(7-9-23)16-20-14(11-19-21-16)12-4-5-15(25-2)13(18)10-12/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate?
ethyl 4-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate has a molecular weight of 361.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 25452093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).