1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethyl]piperazine

C16H22FN5O — CID 167798270

IUPAC1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethyl]piperazine
SMILESCOc1ccc(Cn2cc(CCN3CCNCC3)nn2)cc1F
InChIInChI=1S/C16H22FN5O/c1-23-16-3-2-13(10-15(16)17)11-22-12-14(19-20-22)4-7-21-8-5-18-6-9-21/h2-3,10,12,18H,4-9,11H2,1H3
InChIKeyMKWNSUPHBPTDNW-UHFFFAOYSA-N
MW319.38 g/mol
LogP0.92
Rot. Bonds6

About 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethyl]piperazine

1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethyl]piperazine (PubChem CID 167798270) has the molecular formula C16H22FN5O and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethyl]piperazine.

Molecular Properties

Compound Name1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethyl]piperazine
PubChem CID167798270
Molecular FormulaC16H22FN5O
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC Name1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethyl]piperazine
SMILESCOc1ccc(Cn2cc(CCN3CCNCC3)nn2)cc1F
InChIInChI=1S/C16H22FN5O/c1-23-16-3-2-13(10-15(16)17)11-22-12-14(19-20-22)4-7-21-8-5-18-6-9-21/h2-3,10,12,18H,4-9,11H2,1H3
InChIKeyMKWNSUPHBPTDNW-UHFFFAOYSA-N
XLogP0.92
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethanol
CID 62402234
1-[2-[(3-fluoro-4-methoxyphenyl)methoxy]ethyl]piperazine
CID 98018148
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 64834581
1-[2-(3-fluoro-4,5-dimethoxyphenyl)ethyl]piperazine
CID 117424695
3-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 43251327
1-[2-(3-fluoro-5-methoxy-4-methylphenyl)ethyl]piperazine
CID 117384405
2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol
CID 62401870
3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline
CID 115230323
1-(azetidin-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
CID 66202694
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-piperidin-1-ylpropyl)piperazine
CID 71886708
2-(3-fluoro-4-methoxyphenyl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119390744
5-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60916050

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethyl]piperazine?
The IUPAC name of 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethyl]piperazine (CID 167798270) is 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethyl]piperazine.
What is the SMILES notation for 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethyl]piperazine?
The canonical SMILES for 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethyl]piperazine is COc1ccc(Cn2cc(CCN3CCNCC3)nn2)cc1F.
What is the InChIKey of 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethyl]piperazine?
The InChIKey is MKWNSUPHBPTDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O/c1-23-16-3-2-13(10-15(16)17)11-22-12-14(19-20-22)4-7-21-8-5-18-6-9-21/h2-3,10,12,18H,4-9,11H2,1H3.
What are the key properties of 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethyl]piperazine?
1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethyl]piperazine has a molecular weight of 319.38 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethyl]piperazine is sourced from PubChem (CID 167798270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).