N-[[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide

C21H22FN5O2S — CID 126160507

IUPACN-[[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
SMILESCc1c(F)cccc1NC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C
InChIInChI=1S/C21H22FN5O2S/c1-14-16(22)9-6-10-17(14)24-20(29)13-30-21-26-25-18(27(21)2)12-23-19(28)11-15-7-4-3-5-8-15/h3-10H,11-13H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyNBTLWEGIUUBWJG-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.85
Rot. Bonds8

About N-[[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide

N-[[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (PubChem CID 126160507) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
PubChem CID126160507
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC NameN-[[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
SMILESCc1c(F)cccc1NC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C
InChIInChI=1S/C21H22FN5O2S/c1-14-16(22)9-6-10-17(14)24-20(29)13-30-21-26-25-18(27(21)2)12-23-19(28)11-15-7-4-3-5-8-15/h3-10H,11-13H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyNBTLWEGIUUBWJG-UHFFFAOYSA-N
XLogP2.85
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide with MolForge

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Related Compounds

N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126163095
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126173900
N-[[4-ethyl-5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126176654
N-[[4-ethyl-5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126166244
2-(4-methoxyphenyl)-N-[[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 126158774
N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126177179
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126160181
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 1296249
N-[[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126166382
2-bromo-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2233061
N-[[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 5218187
N-[[4-methyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126164458

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
The IUPAC name of N-[[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (CID 126160507) is N-[[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for N-[[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
The canonical SMILES for N-[[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is Cc1c(F)cccc1NC(=O)CSc1nnc(CNC(=O)Cc2ccccc2)n1C.
What is the InChIKey of N-[[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
The InChIKey is NBTLWEGIUUBWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-14-16(22)9-6-10-17(14)24-20(29)13-30-21-26-25-18(27(21)2)12-23-19(28)11-15-7-4-3-5-8-15/h3-10H,11-13H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of N-[[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
N-[[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide has a molecular weight of 427.51 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 126160507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).