1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C24H18FN5O2S — CID 52558324

IUPAC1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESO=C(c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)N(Cc1cccnc1)Cc1ccco1
InChIInChI=1S/C24H18FN5O2S/c25-18-6-1-7-19(13-18)30-23(21-9-4-12-33-21)27-22(28-30)24(31)29(16-20-8-3-11-32-20)15-17-5-2-10-26-14-17/h1-14H,15-16H2
InChIKeyXDFNPCBQVFMRLM-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.97
Rot. Bonds7

About 1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 52558324) has the molecular formula C24H18FN5O2S and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID52558324
Molecular FormulaC24H18FN5O2S
Molecular Weight459.51 g/mol
Exact Mass459.12
IUPAC Name1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESO=C(c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)N(Cc1cccnc1)Cc1ccco1
InChIInChI=1S/C24H18FN5O2S/c25-18-6-1-7-19(13-18)30-23(21-9-4-12-33-21)27-22(28-30)24(31)29(16-20-8-3-11-32-20)15-17-5-2-10-26-14-17/h1-14H,15-16H2
InChIKeyXDFNPCBQVFMRLM-UHFFFAOYSA-N
XLogP4.97
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-Furanyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]-(3-pyridinyl)methanone
CID 2981331
4-(5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-pyridine
CID 647418
2-[[4-(Furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 647617
1-(2,3-Dihydro-indol-1-yl)-2-(4-furan-2-ylmethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 650725
3-[(4-Fluorophenyl)methylthio]-4-(2-furylmethyl)-5-(3-pyridyl)-1,2,4-triazole
CID 662653
N-(2-furanylmethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxamide
CID 1101933
N-{3-[3-(2-Thienylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}-2-furamide
CID 44390169
Furan-2-ylmethyl-[(1-phenethyl-1H-tetrazol-5-yl)-pyridin-2-yl-methyl]-thiophen-2-ylmethyl-amine
CID 650607
5-Thiophen-2-yl-7-trifluoromethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (furan-2-ylmethyl)-amide
CID 654450
2-{[4-(furan-2-ylmethyl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 662141
2-(4-Furan-2-ylmethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-phenyl-thiazol-2-yl)-acetamide
CID 1733898
N-(2-Fluoro-phenyl)-2-(4-furan-2-ylmethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1995094

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 52558324) is 1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is O=C(c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)N(Cc1cccnc1)Cc1ccco1.
What is the InChIKey of 1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is XDFNPCBQVFMRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O2S/c25-18-6-1-7-19(13-18)30-23(21-9-4-12-33-21)27-22(28-30)24(31)29(16-20-8-3-11-32-20)15-17-5-2-10-26-14-17/h1-14H,15-16H2.
What are the key properties of 1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 52558324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).