N-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C22H18F2N4OS — CID 22830523

IUPACN-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCCN(Cc1cccc(F)c1)C(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H18F2N4OS/c1-2-27(14-15-5-3-6-17(24)13-15)22(29)20-25-21(19-7-4-12-30-19)28(26-20)18-10-8-16(23)9-11-18/h3-13H,2,14H2,1H3
InChIKeyOBCKKZGBUWWUHT-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.94
Rot. Bonds6

About N-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 22830523) has the molecular formula C22H18F2N4OS and a molecular weight of 424.48 g/mol. Its IUPAC name is N-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID22830523
Molecular FormulaC22H18F2N4OS
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCCN(Cc1cccc(F)c1)C(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H18F2N4OS/c1-2-27(14-15-5-3-6-17(24)13-15)22(29)20-25-21(19-7-4-12-30-19)28(26-20)18-10-8-16(23)9-11-18/h3-13H,2,14H2,1H3
InChIKeyOBCKKZGBUWWUHT-UHFFFAOYSA-N
XLogP4.94
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-1-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30949855
1-(3-fluorophenyl)-N-methyl-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 86917157
N-[2-(ethylamino)-2-oxoethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18145886
1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46545747
N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 42122986
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55514025
N-benzyl-N-(2-methoxyethyl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 35145720
N-cyclopentyl-N-cyclopropyl-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 166198046
1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 42122122
N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55515617
N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269386
1-(4-fluorophenyl)-N-methyl-N-(1-pyridin-4-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 60571326

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 22830523) is N-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is CCN(Cc1cccc(F)c1)C(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of N-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is OBCKKZGBUWWUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4OS/c1-2-27(14-15-5-3-6-17(24)13-15)22(29)20-25-21(19-7-4-12-30-19)28(26-20)18-10-8-16(23)9-11-18/h3-13H,2,14H2,1H3.
What are the key properties of N-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 22830523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).