[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone

C21H20FN7OS — CID 71910626

IUPAC[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)N1CCC(Cn2ccnn2)CC1
InChIInChI=1S/C21H20FN7OS/c22-16-3-1-4-17(13-16)29-20(18-5-2-12-31-18)24-19(25-29)21(30)27-9-6-15(7-10-27)14-28-11-8-23-26-28/h1-5,8,11-13,15H,6-7,9-10,14H2
InChIKeyLSZZYGXZAIUMMX-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.28
Rot. Bonds5

About [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone

[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 71910626) has the molecular formula C21H20FN7OS and a molecular weight of 437.50 g/mol. Its IUPAC name is [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID71910626
Molecular FormulaC21H20FN7OS
Molecular Weight437.50 g/mol
Exact Mass437.14
IUPAC Name[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)N1CCC(Cn2ccnn2)CC1
InChIInChI=1S/C21H20FN7OS/c22-16-3-1-4-17(13-16)29-20(18-5-2-12-31-18)24-19(25-29)21(30)27-9-6-15(7-10-27)14-28-11-8-23-26-28/h1-5,8,11-13,15H,6-7,9-10,14H2
InChIKeyLSZZYGXZAIUMMX-UHFFFAOYSA-N
XLogP3.28
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone (CID 71910626) is [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone is O=C(c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)N1CCC(Cn2ccnn2)CC1.
What is the InChIKey of [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is LSZZYGXZAIUMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7OS/c22-16-3-1-4-17(13-16)29-20(18-5-2-12-31-18)24-19(25-29)21(30)27-9-6-15(7-10-27)14-28-11-8-23-26-28/h1-5,8,11-13,15H,6-7,9-10,14H2.
What are the key properties of [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone?
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 437.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(triazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 71910626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).