1-(3-fluorophenyl)-N-(5-morpholin-4-yl-2-pyridinyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C22H19FN6O2S — CID 38143018

IUPAC1-(3-fluorophenyl)-N-(5-morpholin-4-yl-2-pyridinyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cn1)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C22H19FN6O2S/c23-15-3-1-4-16(13-15)29-21(18-5-2-12-32-18)26-20(27-29)22(30)25-19-7-6-17(14-24-19)28-8-10-31-11-9-28/h1-7,12-14H,8-11H2,(H,24,25,30)
InChIKeyXRSKMIAPRVTHIK-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.62
Rot. Bonds5

About 1-(3-fluorophenyl)-N-(5-morpholin-4-yl-2-pyridinyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

1-(3-fluorophenyl)-N-(5-morpholin-4-yl-2-pyridinyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 38143018) has the molecular formula C22H19FN6O2S and a molecular weight of 450.50 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-(5-morpholin-4-yl-2-pyridinyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-(5-morpholin-4-yl-2-pyridinyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID38143018
Molecular FormulaC22H19FN6O2S
Molecular Weight450.50 g/mol
Exact Mass450.13
IUPAC Name1-(3-fluorophenyl)-N-(5-morpholin-4-yl-2-pyridinyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cn1)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C22H19FN6O2S/c23-15-3-1-4-16(13-15)29-21(18-5-2-12-32-18)26-20(27-29)22(30)25-19-7-6-17(14-24-19)28-8-10-31-11-9-28/h1-7,12-14H,8-11H2,(H,24,25,30)
InChIKeyXRSKMIAPRVTHIK-UHFFFAOYSA-N
XLogP3.62
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-Fluorophenyl)-3-(2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 155566150
N-(4-fluorophenyl)-3-(pyridin-2-yl)-6-(thiophen-2-yl)-1,2,4-triazin-5-amine
CID 146048262
4-[(1S)-1-[2-pyridin-3-yl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]ethyl]morpholine
CID 164632156
6-(morpholin-4-ylmethyl)-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine
CID 147351593
6-morpholin-4-yl-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine
CID 147853344
N-(5-morpholin-4-ylpyridin-2-yl)-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazin-2-amine
CID 153337879
5-morpholin-4-yl-N-pyrazin-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine
CID 153337973
N-(3-morpholin-4-ylpyridin-2-yl)-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazin-2-amine
CID 153338073
N-(3-morpholin-4-yl-2-pyridinyl)-5-(trifluoromethyl)-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyridazin-3-amine
CID 155677036
1-[(2-fluorophenyl)methyl]-N-[(3R)-5-methyl-8-morpholin-4-yl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 168952240
2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 4214565
2-[[4-(2-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
CID 5023562

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-(5-morpholin-4-yl-2-pyridinyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-N-(5-morpholin-4-yl-2-pyridinyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 38143018) is 1-(3-fluorophenyl)-N-(5-morpholin-4-yl-2-pyridinyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-N-(5-morpholin-4-yl-2-pyridinyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-N-(5-morpholin-4-yl-2-pyridinyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is O=C(Nc1ccc(N2CCOCC2)cn1)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1.
What is the InChIKey of 1-(3-fluorophenyl)-N-(5-morpholin-4-yl-2-pyridinyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is XRSKMIAPRVTHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2S/c23-15-3-1-4-16(13-15)29-21(18-5-2-12-32-18)26-20(27-29)22(30)25-19-7-6-17(14-24-19)28-8-10-31-11-9-28/h1-7,12-14H,8-11H2,(H,24,25,30).
What are the key properties of 1-(3-fluorophenyl)-N-(5-morpholin-4-yl-2-pyridinyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
1-(3-fluorophenyl)-N-(5-morpholin-4-yl-2-pyridinyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-(5-morpholin-4-yl-2-pyridinyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 38143018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).