1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C21H22FN5OS2 — CID 1262866

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1cccs1
InChIInChI=1S/C21H22FN5OS2/c1-2-9-27-20(18-4-3-14-29-18)23-24-21(27)30-15-19(28)26-12-10-25(11-13-26)17-7-5-16(22)6-8-17/h2-8,14H,1,9-13,15H2
InChIKeyBTMUIAIHNHORNA-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.77
Rot. Bonds7

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 1262866) has the molecular formula C21H22FN5OS2 and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID1262866
Molecular FormulaC21H22FN5OS2
Molecular Weight443.57 g/mol
Exact Mass443.12
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1cccs1
InChIInChI=1S/C21H22FN5OS2/c1-2-9-27-20(18-4-3-14-29-18)23-24-21(27)30-15-19(28)26-12-10-25(11-13-26)17-7-5-16(22)6-8-17/h2-8,14H,1,9-13,15H2
InChIKeyBTMUIAIHNHORNA-UHFFFAOYSA-N
XLogP3.77
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 1262866) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1cccs1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is BTMUIAIHNHORNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5OS2/c1-2-9-27-20(18-4-3-14-29-18)23-24-21(27)30-15-19(28)26-12-10-25(11-13-26)17-7-5-16(22)6-8-17/h2-8,14H,1,9-13,15H2.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 443.57 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 1262866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).