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

C17H15FN4O2S — CID 666631

IUPAC2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(N)=O)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C17H15FN4O2S/c1-24-12-8-6-11(7-9-12)22-16(13-4-2-3-5-14(13)18)20-21-17(22)25-10-15(19)23/h2-9H,10H2,1H3,(H2,19,23)
InChIKeyFXQAOFJBXZJIOF-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.66
Rot. Bonds6

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

2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 666631) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID666631
Molecular FormulaC17H15FN4O2S
Molecular Weight358.40 g/mol
Exact Mass358.09
IUPAC Name2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(N)=O)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C17H15FN4O2S/c1-24-12-8-6-11(7-9-12)22-16(13-4-2-3-5-14(13)18)20-21-17(22)25-10-15(19)23/h2-9H,10H2,1H3,(H2,19,23)
InChIKeyFXQAOFJBXZJIOF-UHFFFAOYSA-N
XLogP2.66
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 666631) is 2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(N)=O)nnc2-c2ccccc2F)cc1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FXQAOFJBXZJIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S/c1-24-12-8-6-11(7-9-12)22-16(13-4-2-3-5-14(13)18)20-21-17(22)25-10-15(19)23/h2-9H,10H2,1H3,(H2,19,23).
What are the key properties of 2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 358.40 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 666631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).