[4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone

C19H20FN5O2S — CID 71791895

IUPAC[4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(-n2nncc2CN2CCN(C(=O)c3cccs3)CC2)cc1F
InChIInChI=1S/C19H20FN5O2S/c1-27-17-5-4-14(11-16(17)20)25-15(12-21-22-25)13-23-6-8-24(9-7-23)19(26)18-3-2-10-28-18/h2-5,10-12H,6-9,13H2,1H3
InChIKeyQXAKJTXDWGHLLS-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.43
Rot. Bonds5

About [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 71791895) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID71791895
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name[4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(-n2nncc2CN2CCN(C(=O)c3cccs3)CC2)cc1F
InChIInChI=1S/C19H20FN5O2S/c1-27-17-5-4-14(11-16(17)20)25-15(12-21-22-25)13-23-6-8-24(9-7-23)19(26)18-3-2-10-28-18/h2-5,10-12H,6-9,13H2,1H3
InChIKeyQXAKJTXDWGHLLS-UHFFFAOYSA-N
XLogP2.43
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 71791895) is [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone is COc1ccc(-n2nncc2CN2CCN(C(=O)c3cccs3)CC2)cc1F.
What is the InChIKey of [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is QXAKJTXDWGHLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-27-17-5-4-14(11-16(17)20)25-15(12-21-22-25)13-23-6-8-24(9-7-23)19(26)18-3-2-10-28-18/h2-5,10-12H,6-9,13H2,1H3.
What are the key properties of [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 401.47 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 71791895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).