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

C15H12ClFN4O2S — CID 6495867

IUPACN-(4-chloro-2-fluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(Cl)cc2F)nnc1-c1ccco1
InChIInChI=1S/C15H12ClFN4O2S/c1-21-14(12-3-2-6-23-12)19-20-15(21)24-8-13(22)18-11-5-4-9(16)7-10(11)17/h2-7H,8H2,1H3,(H,18,22)
InChIKeyILELZJIATOAGLO-UHFFFAOYSA-N
MW366.81 g/mol
LogP3.60
Rot. Bonds5

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

N-(4-chloro-2-fluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6495867) has the molecular formula C15H12ClFN4O2S and a molecular weight of 366.81 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6495867
Molecular FormulaC15H12ClFN4O2S
Molecular Weight366.81 g/mol
Exact Mass366.04
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc(Cl)cc2F)nnc1-c1ccco1
InChIInChI=1S/C15H12ClFN4O2S/c1-21-14(12-3-2-6-23-12)19-20-15(21)24-8-13(22)18-11-5-4-9(16)7-10(11)17/h2-7H,8H2,1H3,(H,18,22)
InChIKeyILELZJIATOAGLO-UHFFFAOYSA-N
XLogP3.60
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6495867) is N-(4-chloro-2-fluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccc(Cl)cc2F)nnc1-c1ccco1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ILELZJIATOAGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O2S/c1-21-14(12-3-2-6-23-12)19-20-15(21)24-8-13(22)18-11-5-4-9(16)7-10(11)17/h2-7H,8H2,1H3,(H,18,22).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-chloro-2-fluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 366.81 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6495867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).