2-[4-[[[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide

C20H22FN5O3S — CID 2200868

IUPAC2-[4-[[[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(CNn2c(C)nnc2SCc2ccc(F)cc2)ccc1OCC(N)=O
InChIInChI=1S/C20H22FN5O3S/c1-13-24-25-20(30-12-14-3-6-16(21)7-4-14)26(13)23-10-15-5-8-17(18(9-15)28-2)29-11-19(22)27/h3-9,23H,10-12H2,1-2H3,(H2,22,27)
InChIKeyQYNQSIYFNJCPFG-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.63
Rot. Bonds10

About 2-[4-[[[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide

2-[4-[[[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 2200868) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[4-[[[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[[[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide
PubChem CID2200868
Molecular FormulaC20H22FN5O3S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC Name2-[4-[[[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(CNn2c(C)nnc2SCc2ccc(F)cc2)ccc1OCC(N)=O
InChIInChI=1S/C20H22FN5O3S/c1-13-24-25-20(30-12-14-3-6-16(21)7-4-14)26(13)23-10-15-5-8-17(18(9-15)28-2)29-11-19(22)27/h3-9,23H,10-12H2,1-2H3,(H2,22,27)
InChIKeyQYNQSIYFNJCPFG-UHFFFAOYSA-N
XLogP2.63
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[[[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide (CID 2200868) is 2-[4-[[[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[[[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[[[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide is COc1cc(CNn2c(C)nnc2SCc2ccc(F)cc2)ccc1OCC(N)=O.
What is the InChIKey of 2-[4-[[[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide?
The InChIKey is QYNQSIYFNJCPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c1-13-24-25-20(30-12-14-3-6-16(21)7-4-14)26(13)23-10-15-5-8-17(18(9-15)28-2)29-11-19(22)27/h3-9,23H,10-12H2,1-2H3,(H2,22,27).
What are the key properties of 2-[4-[[[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide?
2-[4-[[[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 431.49 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 2200868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).