N-(2-fluorophenyl)-3-[4-methyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

C20H18FN5O4S — CID 4291407

IUPACN-(2-fluorophenyl)-3-[4-methyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESCn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18FN5O4S/c1-25-18(9-10-19(28)22-16-8-3-2-7-15(16)21)23-24-20(25)31-12-17(27)13-5-4-6-14(11-13)26(29)30/h2-8,11H,9-10,12H2,1H3,(H,22,28)
InChIKeyGEZWDXQPWVLJCF-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.41
Rot. Bonds9

About N-(2-fluorophenyl)-3-[4-methyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

N-(2-fluorophenyl)-3-[4-methyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 4291407) has the molecular formula C20H18FN5O4S and a molecular weight of 443.46 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-[4-methyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-3-[4-methyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
PubChem CID4291407
Molecular FormulaC20H18FN5O4S
Molecular Weight443.46 g/mol
Exact Mass443.11
IUPAC NameN-(2-fluorophenyl)-3-[4-methyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESCn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18FN5O4S/c1-25-18(9-10-19(28)22-16-8-3-2-7-15(16)21)23-24-20(25)31-12-17(27)13-5-4-6-14(11-13)26(29)30/h2-8,11H,9-10,12H2,1H3,(H,22,28)
InChIKeyGEZWDXQPWVLJCF-UHFFFAOYSA-N
XLogP3.41
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)propanamide
CID 2973494
N-[3-[4-(2-fluorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
CID 5112609
2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 2980605
2-[[4-ethyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1249181
N-(2-ethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126132872
4-chloro-N-[2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 17019975
N-(2-methoxyphenyl)-3-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]propanamide
CID 4288706
N-(2,4-dimethylphenyl)-2-[4-ethyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 17019314
2-[5-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 25239307
2-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-fluorophenyl)acetamide
CID 3895359
2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2201104
4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60699042

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-3-[4-methyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of N-(2-fluorophenyl)-3-[4-methyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (CID 4291407) is N-(2-fluorophenyl)-3-[4-methyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for N-(2-fluorophenyl)-3-[4-methyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for N-(2-fluorophenyl)-3-[4-methyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is Cn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-fluorophenyl)-3-[4-methyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is GEZWDXQPWVLJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O4S/c1-25-18(9-10-19(28)22-16-8-3-2-7-15(16)21)23-24-20(25)31-12-17(27)13-5-4-6-14(11-13)26(29)30/h2-8,11H,9-10,12H2,1H3,(H,22,28).
What are the key properties of N-(2-fluorophenyl)-3-[4-methyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
N-(2-fluorophenyl)-3-[4-methyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 443.46 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-3-[4-methyl-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 4291407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).