N-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide

C20H21FN4O3S — CID 42481558

IUPACN-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
SMILESO=C(NCCc1nnc(SC[C@H]2CCCO2)n1-c1ccccc1F)c1ccco1
InChIInChI=1S/C20H21FN4O3S/c21-15-6-1-2-7-16(15)25-18(9-10-22-19(26)17-8-4-12-28-17)23-24-20(25)29-13-14-5-3-11-27-14/h1-2,4,6-8,12,14H,3,5,9-11,13H2,(H,22,26)/t14-/m1/s1
InChIKeyGYSNYDVQIRGKOR-CQSZACIVSA-N
MW416.48 g/mol
LogP3.24
Rot. Bonds8

About N-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide

N-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide (PubChem CID 42481558) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
PubChem CID42481558
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC NameN-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
SMILESO=C(NCCc1nnc(SC[C@H]2CCCO2)n1-c1ccccc1F)c1ccco1
InChIInChI=1S/C20H21FN4O3S/c21-15-6-1-2-7-16(15)25-18(9-10-22-19(26)17-8-4-12-28-17)23-24-20(25)29-13-14-5-3-11-27-14/h1-2,4,6-8,12,14H,3,5,9-11,13H2,(H,22,26)/t14-/m1/s1
InChIKeyGYSNYDVQIRGKOR-CQSZACIVSA-N
XLogP3.24
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 45207271
N-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide
CID 26397062
N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide
CID 45188768
5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 45217369
4-methoxy-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42168003
N-[2-[4-methyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42425531
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 7149649
N-[2-[4-methyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide
CID 25291709
N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-cyclopentylacetamide
CID 45205906
N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 26354087
N-[2-[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
CID 26396980
N-[[5-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
CID 7158763

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide (CID 42481558) is N-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide is O=C(NCCc1nnc(SC[C@H]2CCCO2)n1-c1ccccc1F)c1ccco1.
What is the InChIKey of N-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?
The InChIKey is GYSNYDVQIRGKOR-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c21-15-6-1-2-7-16(15)25-18(9-10-22-19(26)17-8-4-12-28-17)23-24-20(25)29-13-14-5-3-11-27-14/h1-2,4,6-8,12,14H,3,5,9-11,13H2,(H,22,26)/t14-/m1/s1.
What are the key properties of N-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide?
N-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 42481558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).