2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C22H20FN5OS — CID 1133125

IUPAC2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H20FN5OS/c1-28-20(13-24-17-11-9-16(23)10-12-17)26-27-22(28)30-14-21(29)25-19-8-4-6-15-5-2-3-7-18(15)19/h2-12,24H,13-14H2,1H3,(H,25,29)
InChIKeyBFVWTYUHHJMBNK-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.45
Rot. Bonds7

About 2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 1133125) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
PubChem CID1133125
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C22H20FN5OS/c1-28-20(13-24-17-11-9-16(23)10-12-17)26-27-22(28)30-14-21(29)25-19-8-4-6-15-5-2-3-7-18(15)19/h2-12,24H,13-14H2,1H3,(H,25,29)
InChIKeyBFVWTYUHHJMBNK-UHFFFAOYSA-N
XLogP4.45
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide with MolForge

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Related Compounds

3-[5-(2-Cyclohexylethyl)-4-Ethyl-1,2,4-Triazol-3-Yl]-N-Naphthalen-1-Yl-Propanamide
CID 118704903
N-(2-bromophenyl)-2-[[5-methyl-4-(4-methyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 10434734
N-(2-bromophenyl)-2-[[4-[4-(dimethylamino)-1-naphthyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073626
N-(2-bromophenyl)-2-[[5-methyl-4-(2-methyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073623
N-(2-bromophenyl)-2-[[4-(4-ethyl-1-naphthyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073624
N-(2-bromophenyl)-2-[[4-(2,5-dimethyl-1-naphthyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073628
N-(2-bromophenyl)-2-[[4-(2,8-dimethyl-1-naphthyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073629
N-(2-bromophenyl)-2-[[5-methyl-4-(2,3,5-trimethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073633
N-naphthalen-1-yl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2086407
2-({5-[(ethylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-(5-fluoro-2-methylphenyl)acetamide
CID 2232920
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{4-ethyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 646104

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 1133125) is 2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is Cn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc2ccccc12.
What is the InChIKey of 2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The InChIKey is BFVWTYUHHJMBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-28-20(13-24-17-11-9-16(23)10-12-17)26-27-22(28)30-14-21(29)25-19-8-4-6-15-5-2-3-7-18(15)19/h2-12,24H,13-14H2,1H3,(H,25,29).
What are the key properties of 2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 421.50 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluoroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 1133125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).