N-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H19ClFN5O2S — CID 55418200

IUPACN-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(COc2ccccc2F)nnc1SC(C)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C20H19ClFN5O2S/c1-3-11-27-17(12-29-16-9-5-4-7-14(16)22)25-26-20(27)30-13(2)19(28)24-15-8-6-10-23-18(15)21/h3-10,13H,1,11-12H2,2H3,(H,24,28)
InChIKeyRXOILKIFHOFHCC-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.35
Rot. Bonds9

About N-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 55418200) has the molecular formula C20H19ClFN5O2S and a molecular weight of 447.92 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID55418200
Molecular FormulaC20H19ClFN5O2S
Molecular Weight447.92 g/mol
Exact Mass447.09
IUPAC NameN-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(COc2ccccc2F)nnc1SC(C)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C20H19ClFN5O2S/c1-3-11-27-17(12-29-16-9-5-4-7-14(16)22)25-26-20(27)30-13(2)19(28)24-15-8-6-10-23-18(15)21/h3-10,13H,1,11-12H2,2H3,(H,24,28)
InChIKeyRXOILKIFHOFHCC-UHFFFAOYSA-N
XLogP4.35
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55418327
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)propanamide
CID 46669071
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 55418355
(2R)-N-(ethylcarbamoyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2529103
(2R)-N-(2-chloro-3-pyridinyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738039
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide
CID 46674945
3-[1-(2-chlorophenyl)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 112784727
(2R)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7869619
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 18290483
N-(2-acetylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46674914
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2662659
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 2662658

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 55418200) is N-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(COc2ccccc2F)nnc1SC(C)C(=O)Nc1cccnc1Cl.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is RXOILKIFHOFHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O2S/c1-3-11-27-17(12-29-16-9-5-4-7-14(16)22)25-26-20(27)30-13(2)19(28)24-15-8-6-10-23-18(15)21/h3-10,13H,1,11-12H2,2H3,(H,24,28).
What are the key properties of N-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 447.92 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 55418200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).