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

C12H12ClFN4OS — CID 8987716

IUPACN-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1cnnc1SCC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H12ClFN4OS/c1-2-18-7-15-17-12(18)20-6-11(19)16-10-4-3-8(13)5-9(10)14/h3-5,7H,2,6H2,1H3,(H,16,19)
InChIKeyWPYIONSVFYESJV-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.82
Rot. Bonds5

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

N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 8987716) has the molecular formula C12H12ClFN4OS and a molecular weight of 314.77 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID8987716
Molecular FormulaC12H12ClFN4OS
Molecular Weight314.77 g/mol
Exact Mass314.04
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1cnnc1SCC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H12ClFN4OS/c1-2-18-7-15-17-12(18)20-6-11(19)16-10-4-3-8(13)5-9(10)14/h3-5,7H,2,6H2,1H3,(H,16,19)
InChIKeyWPYIONSVFYESJV-UHFFFAOYSA-N
XLogP2.82
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2-methylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8987897
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 8987730
N-(4-chloro-2-hydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9350372
N-(3,5-dichloro-2-pyridinyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8988433
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 8987652
N-(4-chloro-2-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16538173
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 8987618
N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 743539
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 7977899
2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 8988279
N-(2,4-difluorophenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17435197
ethyl 2-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 8604681

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 8987716) is N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1cnnc1SCC(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is WPYIONSVFYESJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4OS/c1-2-18-7-15-17-12(18)20-6-11(19)16-10-4-3-8(13)5-9(10)14/h3-5,7H,2,6H2,1H3,(H,16,19).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 314.77 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 8987716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).