N-[4-(difluoromethoxy)phenyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H18F2N4O3S — CID 55320467

IUPACN-[4-(difluoromethoxy)phenyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C22H18F2N4O3S/c1-14(20(29)25-15-9-11-17(12-10-15)31-21(23)24)32-22-27-26-19(18-8-5-13-30-18)28(22)16-6-3-2-4-7-16/h2-14,21H,1H3,(H,25,29)
InChIKeyBZADVIFCCVVNNB-UHFFFAOYSA-N
MW456.47 g/mol
LogP5.25
Rot. Bonds8

About N-[4-(difluoromethoxy)phenyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[4-(difluoromethoxy)phenyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 55320467) has the molecular formula C22H18F2N4O3S and a molecular weight of 456.47 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID55320467
Molecular FormulaC22H18F2N4O3S
Molecular Weight456.47 g/mol
Exact Mass456.11
IUPAC NameN-[4-(difluoromethoxy)phenyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C22H18F2N4O3S/c1-14(20(29)25-15-9-11-17(12-10-15)31-21(23)24)32-22-27-26-19(18-8-5-13-30-18)28(22)16-6-3-2-4-7-16/h2-14,21H,1H3,(H,25,29)
InChIKeyBZADVIFCCVVNNB-UHFFFAOYSA-N
XLogP5.25
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(4-acetylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1128390
(2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 40591520
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014707
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2470594
(2S)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2623022
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 11038402
(2S)-N-(5-chloro-2-pyridinyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41179965
(2R)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7638114
N-(4-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235462
N-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112783445
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 51235113
2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 112781816

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 55320467) is N-[4-(difluoromethoxy)phenyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is BZADVIFCCVVNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3S/c1-14(20(29)25-15-9-11-17(12-10-15)31-21(23)24)32-22-27-26-19(18-8-5-13-30-18)28(22)16-6-3-2-4-7-16/h2-14,21H,1H3,(H,25,29).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[4-(difluoromethoxy)phenyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 456.47 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 55320467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).