N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C25H19N5O3S — CID 55614002

IUPACN-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESO=C(NCc1cccc(NC(=O)c2ccco2)c1)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C25H19N5O3S/c31-24(20-11-5-13-33-20)27-18-8-4-7-17(15-18)16-26-25(32)22-28-23(21-12-6-14-34-21)30(29-22)19-9-2-1-3-10-19/h1-15H,16H2,(H,26,32)(H,27,31)
InChIKeyBKHWVMLDJAUIMC-UHFFFAOYSA-N
MW469.53 g/mol
LogP4.77
Rot. Bonds7

About N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 55614002) has the molecular formula C25H19N5O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID55614002
Molecular FormulaC25H19N5O3S
Molecular Weight469.53 g/mol
Exact Mass469.12
IUPAC NameN-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESO=C(NCc1cccc(NC(=O)c2ccco2)c1)c1nc(-c2cccs2)n(-c2ccccc2)n1
InChIInChI=1S/C25H19N5O3S/c31-24(20-11-5-13-33-20)27-18-8-4-7-17(15-18)16-26-25(32)22-28-23(21-12-6-14-34-21)30(29-22)19-9-2-1-3-10-19/h1-15H,16H2,(H,26,32)(H,27,31)
InChIKeyBKHWVMLDJAUIMC-UHFFFAOYSA-N
XLogP4.77
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46510714
N-[(2-ethoxy-4-pyridinyl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55707504
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 86825664
N-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 25434721
N-[2-(diethylamino)-2-oxoethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 48503702
N-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 78868670
N-(4-methylsulfonylphenyl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55504619
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 46509384
N-[[3-(furan-2-carbonylamino)phenyl]methyl]-4-phenylpiperazine-1-carboxamide
CID 35668689
N-[3-[(naphthalen-2-ylcarbamoylamino)methyl]phenyl]furan-2-carboxamide
CID 78871658
N-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 56684889
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643

Frequently Asked Questions

What is the IUPAC name of N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 55614002) is N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is O=C(NCc1cccc(NC(=O)c2ccco2)c1)c1nc(-c2cccs2)n(-c2ccccc2)n1.
What is the InChIKey of N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is BKHWVMLDJAUIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O3S/c31-24(20-11-5-13-33-20)27-18-8-4-7-17(15-18)16-26-25(32)22-28-23(21-12-6-14-34-21)30(29-22)19-9-2-1-3-10-19/h1-15H,16H2,(H,26,32)(H,27,31).
What are the key properties of N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 469.53 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 55614002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).