3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine

C16H20FN5O — CID 45211897

IUPAC3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine
SMILESCOc1ccc(-c2cnnc(N3CCN(C)C(C)C3)n2)cc1F
InChIInChI=1S/C16H20FN5O/c1-11-10-22(7-6-21(11)2)16-19-14(9-18-20-16)12-4-5-15(23-3)13(17)8-12/h4-5,8-9,11H,6-7,10H2,1-3H3
InChIKeyBCICZEPLOGZQRZ-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.83
Rot. Bonds3

About 3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine

3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine (PubChem CID 45211897) has the molecular formula C16H20FN5O and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine.

Molecular Properties

Compound Name3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine
PubChem CID45211897
Molecular FormulaC16H20FN5O
Molecular Weight317.37 g/mol
Exact Mass317.17
IUPAC Name3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine
SMILESCOc1ccc(-c2cnnc(N3CCN(C)C(C)C3)n2)cc1F
InChIInChI=1S/C16H20FN5O/c1-11-10-22(7-6-21(11)2)16-19-14(9-18-20-16)12-4-5-15(23-3)13(17)8-12/h4-5,8-9,11H,6-7,10H2,1-3H3
InChIKeyBCICZEPLOGZQRZ-UHFFFAOYSA-N
XLogP1.83
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine?
The IUPAC name of 3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine (CID 45211897) is 3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine.
What is the SMILES notation for 3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine?
The canonical SMILES for 3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine is COc1ccc(-c2cnnc(N3CCN(C)C(C)C3)n2)cc1F.
What is the InChIKey of 3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine?
The InChIKey is BCICZEPLOGZQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O/c1-11-10-22(7-6-21(11)2)16-19-14(9-18-20-16)12-4-5-15(23-3)13(17)8-12/h4-5,8-9,11H,6-7,10H2,1-3H3.
What are the key properties of 3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine?
3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine has a molecular weight of 317.37 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine is sourced from PubChem (CID 45211897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).