N-[2-(4-fluorophenyl)ethyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide

C22H19FN6OS — CID 30836883

IUPACN-[2-(4-fluorophenyl)ethyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1nnn(-c2ccccc2)c1CSc1ncccn1
InChIInChI=1S/C22H19FN6OS/c23-17-9-7-16(8-10-17)11-14-24-21(30)20-19(15-31-22-25-12-4-13-26-22)29(28-27-20)18-5-2-1-3-6-18/h1-10,12-13H,11,14-15H2,(H,24,30)
InChIKeyQWTITDCPVWVPEB-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.46
Rot. Bonds8

About N-[2-(4-fluorophenyl)ethyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide

N-[2-(4-fluorophenyl)ethyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide (PubChem CID 30836883) has the molecular formula C22H19FN6OS and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide
PubChem CID30836883
Molecular FormulaC22H19FN6OS
Molecular Weight434.50 g/mol
Exact Mass434.13
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1nnn(-c2ccccc2)c1CSc1ncccn1
InChIInChI=1S/C22H19FN6OS/c23-17-9-7-16(8-10-17)11-14-24-21(30)20-19(15-31-22-25-12-4-13-26-22)29(28-27-20)18-5-2-1-3-6-18/h1-10,12-13H,11,14-15H2,(H,24,30)
InChIKeyQWTITDCPVWVPEB-UHFFFAOYSA-N
XLogP3.46
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide (CID 30836883) is N-[2-(4-fluorophenyl)ethyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide is O=C(NCCc1ccc(F)cc1)c1nnn(-c2ccccc2)c1CSc1ncccn1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide?
The InChIKey is QWTITDCPVWVPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6OS/c23-17-9-7-16(8-10-17)11-14-24-21(30)20-19(15-31-22-25-12-4-13-26-22)29(28-27-20)18-5-2-1-3-6-18/h1-10,12-13H,11,14-15H2,(H,24,30).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide?
N-[2-(4-fluorophenyl)ethyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 30836883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).