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

C19H19FN4O3S — CID 996330

IUPACN-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)cc1
InChIInChI=1S/C19H19FN4O3S/c1-24-17(11-27-16-9-7-15(26-2)8-10-16)22-23-19(24)28-12-18(25)21-14-5-3-13(20)4-6-14/h3-10H,11-12H2,1-2H3,(H,21,25)
InChIKeyLZYRYEKWCAPLMS-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.27
Rot. Bonds8

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

N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 996330) has the molecular formula C19H19FN4O3S and a molecular weight of 402.45 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID996330
Molecular FormulaC19H19FN4O3S
Molecular Weight402.45 g/mol
Exact Mass402.12
IUPAC NameN-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(OCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)cc1
InChIInChI=1S/C19H19FN4O3S/c1-24-17(11-27-16-9-7-15(26-2)8-10-16)22-23-19(24)28-12-18(25)21-14-5-3-13(20)4-6-14/h3-10H,11-12H2,1-2H3,(H,21,25)
InChIKeyLZYRYEKWCAPLMS-UHFFFAOYSA-N
XLogP3.27
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 996330) is N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LZYRYEKWCAPLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S/c1-24-17(11-27-16-9-7-15(26-2)8-10-16)22-23-19(24)28-12-18(25)21-14-5-3-13(20)4-6-14/h3-10H,11-12H2,1-2H3,(H,21,25).
What are the key properties of N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 402.45 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 996330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).