1-(4-fluorophenyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C23H17FN6OS — CID 55673974

IUPAC1-(4-fluorophenyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccccc1Cn1cccn1)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H17FN6OS/c24-17-8-10-18(11-9-17)30-22(20-7-3-14-32-20)27-21(28-30)23(31)26-19-6-2-1-5-16(19)15-29-13-4-12-25-29/h1-14H,15H2,(H,26,31)
InChIKeyUTYPTKQAYQVZRO-UHFFFAOYSA-N
MW444.50 g/mol
LogP4.63
Rot. Bonds6

About 1-(4-fluorophenyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

1-(4-fluorophenyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 55673974) has the molecular formula C23H17FN6OS and a molecular weight of 444.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID55673974
Molecular FormulaC23H17FN6OS
Molecular Weight444.50 g/mol
Exact Mass444.12
IUPAC Name1-(4-fluorophenyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccccc1Cn1cccn1)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H17FN6OS/c24-17-8-10-18(11-9-17)30-22(20-7-3-14-32-20)27-21(28-30)23(31)26-19-6-2-1-5-16(19)15-29-13-4-12-25-29/h1-14H,15H2,(H,26,31)
InChIKeyUTYPTKQAYQVZRO-UHFFFAOYSA-N
XLogP4.63
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 55673974) is 1-(4-fluorophenyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is O=C(Nc1ccccc1Cn1cccn1)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is UTYPTKQAYQVZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6OS/c24-17-8-10-18(11-9-17)30-22(20-7-3-14-32-20)27-21(28-30)23(31)26-19-6-2-1-5-16(19)15-29-13-4-12-25-29/h1-14H,15H2,(H,26,31).
What are the key properties of 1-(4-fluorophenyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
1-(4-fluorophenyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 55673974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).