[4-(2-fluorophenyl)piperazin-1-yl]-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazol-4-yl]methanone

C24H22FN7OS — CID 30836849

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazol-4-yl]methanone
SMILESO=C(c1nnn(-c2ccccc2)c1CSc1ncccn1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H22FN7OS/c25-19-9-4-5-10-20(19)30-13-15-31(16-14-30)23(33)22-21(17-34-24-26-11-6-12-27-24)32(29-28-22)18-7-2-1-3-8-18/h1-12H,13-17H2
InChIKeyUMWZSAUIKQFDMZ-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.45
Rot. Bonds6

About [4-(2-fluorophenyl)piperazin-1-yl]-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazol-4-yl]methanone

[4-(2-fluorophenyl)piperazin-1-yl]-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazol-4-yl]methanone (PubChem CID 30836849) has the molecular formula C24H22FN7OS and a molecular weight of 475.55 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazol-4-yl]methanone
PubChem CID30836849
Molecular FormulaC24H22FN7OS
Molecular Weight475.55 g/mol
Exact Mass475.16
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazol-4-yl]methanone
SMILESO=C(c1nnn(-c2ccccc2)c1CSc1ncccn1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C24H22FN7OS/c25-19-9-4-5-10-20(19)30-13-15-31(16-14-30)23(33)22-21(17-34-24-26-11-6-12-27-24)32(29-28-22)18-7-2-1-3-8-18/h1-12H,13-17H2
InChIKeyUMWZSAUIKQFDMZ-UHFFFAOYSA-N
XLogP3.45
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazol-4-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazol-4-yl]methanone (CID 30836849) is [4-(2-fluorophenyl)piperazin-1-yl]-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazol-4-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazol-4-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazol-4-yl]methanone is O=C(c1nnn(-c2ccccc2)c1CSc1ncccn1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazol-4-yl]methanone?
The InChIKey is UMWZSAUIKQFDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7OS/c25-19-9-4-5-10-20(19)30-13-15-31(16-14-30)23(33)22-21(17-34-24-26-11-6-12-27-24)32(29-28-22)18-7-2-1-3-8-18/h1-12H,13-17H2.
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazol-4-yl]methanone?
[4-(2-fluorophenyl)piperazin-1-yl]-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazol-4-yl]methanone has a molecular weight of 475.55 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazol-4-yl]methanone is sourced from PubChem (CID 30836849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).