N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide

C20H14ClFN4O3 — CID 43000766

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(COc2ccc(F)cc2)o1
InChIInChI=1S/C20H14ClFN4O3/c21-13-1-7-18(26-12-23-11-24-26)17(9-13)25-20(27)19-8-6-16(29-19)10-28-15-4-2-14(22)3-5-15/h1-9,11-12H,10H2,(H,25,27)
InChIKeyYHXHHSWACLQCDB-UHFFFAOYSA-N
MW412.81 g/mol
LogP4.48
Rot. Bonds6

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide (PubChem CID 43000766) has the molecular formula C20H14ClFN4O3 and a molecular weight of 412.81 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
PubChem CID43000766
Molecular FormulaC20H14ClFN4O3
Molecular Weight412.81 g/mol
Exact Mass412.07
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(COc2ccc(F)cc2)o1
InChIInChI=1S/C20H14ClFN4O3/c21-13-1-7-18(26-12-23-11-24-26)17(9-13)25-20(27)19-8-6-16(29-19)10-28-15-4-2-14(22)3-5-15/h1-9,11-12H,10H2,(H,25,27)
InChIKeyYHXHHSWACLQCDB-UHFFFAOYSA-N
XLogP4.48
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.81
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide (CID 43000766) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide is O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(COc2ccc(F)cc2)o1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
The InChIKey is YHXHHSWACLQCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O3/c21-13-1-7-18(26-12-23-11-24-26)17(9-13)25-20(27)19-8-6-16(29-19)10-28-15-4-2-14(22)3-5-15/h1-9,11-12H,10H2,(H,25,27).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide has a molecular weight of 412.81 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 43000766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).