2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

C22H22FN5O3S2 — CID 126369183

IUPAC2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESC=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C22H22FN5O3S2/c1-3-10-27-20(13-32-12-16-5-7-17(23)8-6-16)25-26-22(27)33-14-21(29)24-19-11-18(28(30)31)9-4-15(19)2/h3-9,11H,1,10,12-14H2,2H3,(H,24,29)
InChIKeyWZJRDFFEOHNREQ-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.98
Rot. Bonds11

About 2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 126369183) has the molecular formula C22H22FN5O3S2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID126369183
Molecular FormulaC22H22FN5O3S2
Molecular Weight487.58 g/mol
Exact Mass487.11
IUPAC Name2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESC=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C22H22FN5O3S2/c1-3-10-27-20(13-32-12-16-5-7-17(23)8-6-16)25-26-22(27)33-14-21(29)24-19-11-18(28(30)31)9-4-15(19)2/h3-9,11H,1,10,12-14H2,2H3,(H,24,29)
InChIKeyWZJRDFFEOHNREQ-UHFFFAOYSA-N
XLogP4.98
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2,6-dimethylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365217
2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 126367485
2-fluoro-N-[[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2201462
N-(2-ethyl-6-methylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126369077
N-(2-methoxyphenyl)-2-[5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 3613099
2-[[5-(benzylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 126369859
N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126364589
N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365785
N-(4-chloro-2-methylphenyl)-2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126362843
2-[[4-ethyl-5-[(4-methylphenyl)methylsulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 126363361
N-(4-chlorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126366987
N-(2-chloro-5-nitrophenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633779

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (CID 126369183) is 2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is WZJRDFFEOHNREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S2/c1-3-10-27-20(13-32-12-16-5-7-17(23)8-6-16)25-26-22(27)33-14-21(29)24-19-11-18(28(30)31)9-4-15(19)2/h3-9,11H,1,10,12-14H2,2H3,(H,24,29).
What are the key properties of 2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?
2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 487.58 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 126369183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).