4-[(4-fluorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide

C21H16F2N4O2S — CID 19469548

IUPAC4-[(4-fluorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ncn(Cc2cccc(F)c2)n1)c1cc(COc2ccc(F)cc2)cs1
InChIInChI=1S/C21H16F2N4O2S/c22-16-4-6-18(7-5-16)29-11-15-9-19(30-12-15)20(28)25-21-24-13-27(26-21)10-14-2-1-3-17(23)8-14/h1-9,12-13H,10-11H2,(H,25,26,28)
InChIKeyALBUYECMQGOGSN-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.50
Rot. Bonds7

About 4-[(4-fluorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide

4-[(4-fluorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide (PubChem CID 19469548) has the molecular formula C21H16F2N4O2S and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-[(4-fluorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
PubChem CID19469548
Molecular FormulaC21H16F2N4O2S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name4-[(4-fluorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ncn(Cc2cccc(F)c2)n1)c1cc(COc2ccc(F)cc2)cs1
InChIInChI=1S/C21H16F2N4O2S/c22-16-4-6-18(7-5-16)29-11-15-9-19(30-12-15)20(28)25-21-24-13-27(26-21)10-14-2-1-3-17(23)8-14/h1-9,12-13H,10-11H2,(H,25,26,28)
InChIKeyALBUYECMQGOGSN-UHFFFAOYSA-N
XLogP4.50
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of 4-[(4-fluorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide (CID 19469548) is 4-[(4-fluorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-[(4-fluorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide is O=C(Nc1ncn(Cc2cccc(F)c2)n1)c1cc(COc2ccc(F)cc2)cs1.
What is the InChIKey of 4-[(4-fluorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
The InChIKey is ALBUYECMQGOGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2S/c22-16-4-6-18(7-5-16)29-11-15-9-19(30-12-15)20(28)25-21-24-13-27(26-21)10-14-2-1-3-17(23)8-14/h1-9,12-13H,10-11H2,(H,25,26,28).
What are the key properties of 4-[(4-fluorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
4-[(4-fluorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenoxy)methyl]-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 19469548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).