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

C16H14ClFN4O2S — CID 3213990

IUPACN-(3-chloro-4-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1C
InChIInChI=1S/C16H14ClFN4O2S/c1-9-11(5-6-24-9)15-20-21-16(22(15)2)25-8-14(23)19-10-3-4-13(18)12(17)7-10/h3-7H,8H2,1-2H3,(H,19,23)
InChIKeyXQEFCFJAAQWTNG-UHFFFAOYSA-N
MW380.83 g/mol
LogP3.91
Rot. Bonds5

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

N-(3-chloro-4-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3213990) has the molecular formula C16H14ClFN4O2S and a molecular weight of 380.83 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3213990
Molecular FormulaC16H14ClFN4O2S
Molecular Weight380.83 g/mol
Exact Mass380.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1C
InChIInChI=1S/C16H14ClFN4O2S/c1-9-11(5-6-24-9)15-20-21-16(22(15)2)25-8-14(23)19-10-3-4-13(18)12(17)7-10/h3-7H,8H2,1-2H3,(H,19,23)
InChIKeyXQEFCFJAAQWTNG-UHFFFAOYSA-N
XLogP3.91
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3213990) is N-(3-chloro-4-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1C.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XQEFCFJAAQWTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O2S/c1-9-11(5-6-24-9)15-20-21-16(22(15)2)25-8-14(23)19-10-3-4-13(18)12(17)7-10/h3-7H,8H2,1-2H3,(H,19,23).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 380.83 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3213990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).