2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H18FN5OS — CID 1170268

IUPAC2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)cc1
InChIInChI=1S/C18H18FN5OS/c1-12-2-8-15(9-3-12)24-17(22-23-18(24)26-11-16(20)25)10-21-14-6-4-13(19)5-7-14/h2-9,21H,10-11H2,1H3,(H2,20,25)
InChIKeyBBOVVLFZRDBTNS-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.90
Rot. Bonds7

About 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1170268) has the molecular formula C18H18FN5OS and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1170268
Molecular FormulaC18H18FN5OS
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC Name2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)cc1
InChIInChI=1S/C18H18FN5OS/c1-12-2-8-15(9-3-12)24-17(22-23-18(24)26-11-16(20)25)10-21-14-6-4-13(19)5-7-14/h2-9,21H,10-11H2,1H3,(H2,20,25)
InChIKeyBBOVVLFZRDBTNS-UHFFFAOYSA-N
XLogP2.90
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

3-{2-[(5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(2-methylcyclohexyl)urea
CID 134817254
2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 728570
N-(2-bromo-4-methylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1296487
2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarboxamide
CID 2814556
2-({4-ethyl-5-[(ethylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-fluorophenyl)acetamide
CID 2231699
2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
N-(2-chlorophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862520
N-(2-chloro-4-methyl-phenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862548
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 7862578
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 11836715
N-(2-bromophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16073043

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1170268) is 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(N)=O)cc1.
What is the InChIKey of 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BBOVVLFZRDBTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5OS/c1-12-2-8-15(9-3-12)24-17(22-23-18(24)26-11-16(20)25)10-21-14-6-4-13(19)5-7-14/h2-9,21H,10-11H2,1H3,(H2,20,25).
What are the key properties of 2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 371.44 g/mol, XLogP of 2.90, 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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1170268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).