N-[2-(2,6-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H16F2N4OS — CID 87006931

IUPACN-[2-(2,6-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncn1-c1ccccc1)NCCc1c(F)cccc1F
InChIInChI=1S/C18H16F2N4OS/c19-15-7-4-8-16(20)14(15)9-10-21-17(25)11-26-18-23-22-12-24(18)13-5-2-1-3-6-13/h1-8,12H,9-11H2,(H,21,25)
InChIKeyQGKYTCCYTTYQSQ-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.00
Rot. Bonds7

About N-[2-(2,6-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-(2,6-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 87006931) has the molecular formula C18H16F2N4OS and a molecular weight of 374.42 g/mol. Its IUPAC name is N-[2-(2,6-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(2,6-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID87006931
Molecular FormulaC18H16F2N4OS
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC NameN-[2-(2,6-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nncn1-c1ccccc1)NCCc1c(F)cccc1F
InChIInChI=1S/C18H16F2N4OS/c19-15-7-4-8-16(20)14(15)9-10-21-17(25)11-26-18-23-22-12-24(18)13-5-2-1-3-6-13/h1-8,12H,9-11H2,(H,21,25)
InChIKeyQGKYTCCYTTYQSQ-UHFFFAOYSA-N
XLogP3.00
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573205
methyl 4-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 9345253
N-(2,3,4,5,6-pentafluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2358275
N-[(4-chlorophenyl)methyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2563847
N-[2-(3-methylphenoxy)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40738965
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8567177
dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium
CID 8787346
N-[2-(2,6-difluorophenyl)ethyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 87019140
2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyridin-2-ylethyl)acetamide
CID 39898028
methyl 4-[[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate
CID 2477659
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-dimethylbutyl)acetamide
CID 34712063

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(2,6-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 87006931) is N-[2-(2,6-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(2,6-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(2,6-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nncn1-c1ccccc1)NCCc1c(F)cccc1F.
What is the InChIKey of N-[2-(2,6-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is QGKYTCCYTTYQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4OS/c19-15-7-4-8-16(20)14(15)9-10-21-17(25)11-26-18-23-22-12-24(18)13-5-2-1-3-6-13/h1-8,12H,9-11H2,(H,21,25).
What are the key properties of N-[2-(2,6-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(2,6-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 374.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-difluorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 87006931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).