2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C14H17FN6OS — CID 4162755

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESNc1nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)n[nH]1
InChIInChI=1S/C14H17FN6OS/c15-10-1-3-11(4-2-10)20-5-7-21(8-6-20)12(22)9-23-14-17-13(16)18-19-14/h1-4H,5-9H2,(H3,16,17,18,19)
InChIKeyMFBOKMKLKAMJLK-UHFFFAOYSA-N
MW336.40 g/mol
LogP0.97
Rot. Bonds4

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 4162755) has the molecular formula C14H17FN6OS and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID4162755
Molecular FormulaC14H17FN6OS
Molecular Weight336.40 g/mol
Exact Mass336.12
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESNc1nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)n[nH]1
InChIInChI=1S/C14H17FN6OS/c15-10-1-3-11(4-2-10)20-5-7-21(8-6-20)12(22)9-23-14-17-13(16)18-19-14/h1-4H,5-9H2,(H3,16,17,18,19)
InChIKeyMFBOKMKLKAMJLK-UHFFFAOYSA-N
XLogP0.97
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 4162755) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is Nc1nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is MFBOKMKLKAMJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN6OS/c15-10-1-3-11(4-2-10)20-5-7-21(8-6-20)12(22)9-23-14-17-13(16)18-19-14/h1-4H,5-9H2,(H3,16,17,18,19).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 336.40 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4162755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).