N-(4-bromo-2-fluorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C13H14BrFN4O2S — CID 2468386

IUPACN-(4-bromo-2-fluorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1cnnc1SCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H14BrFN4O2S/c1-21-5-4-19-8-16-18-13(19)22-7-12(20)17-11-3-2-9(14)6-10(11)15/h2-3,6,8H,4-5,7H2,1H3,(H,17,20)
InChIKeyNKIYUARHPKGJLY-UHFFFAOYSA-N
MW389.25 g/mol
LogP2.56
Rot. Bonds7

About N-(4-bromo-2-fluorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-2-fluorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2468386) has the molecular formula C13H14BrFN4O2S and a molecular weight of 389.25 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2468386
Molecular FormulaC13H14BrFN4O2S
Molecular Weight389.25 g/mol
Exact Mass388.00
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1cnnc1SCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H14BrFN4O2S/c1-21-5-4-19-8-16-18-13(19)22-7-12(20)17-11-3-2-9(14)6-10(11)15/h2-3,6,8H,4-5,7H2,1H3,(H,17,20)
InChIKeyNKIYUARHPKGJLY-UHFFFAOYSA-N
XLogP2.56
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2468386) is N-(4-bromo-2-fluorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1cnnc1SCC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NKIYUARHPKGJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4O2S/c1-21-5-4-19-8-16-18-13(19)22-7-12(20)17-11-3-2-9(14)6-10(11)15/h2-3,6,8H,4-5,7H2,1H3,(H,17,20).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 389.25 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2468386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).