N-(furan-2-ylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C18H17F3N4O2S — CID 7594947

IUPACN-(furan-2-ylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1ccccc1-n1cnnc1SCC(=O)N(Cc1ccco1)CC(F)(F)F
InChIInChI=1S/C18H17F3N4O2S/c1-13-5-2-3-7-15(13)25-12-22-23-17(25)28-10-16(26)24(11-18(19,20)21)9-14-6-4-8-27-14/h2-8,12H,9-11H2,1H3
InChIKeySUHKTFJVAJUGDL-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.85
Rot. Bonds7

About N-(furan-2-ylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

N-(furan-2-ylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 7594947) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID7594947
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC NameN-(furan-2-ylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1ccccc1-n1cnnc1SCC(=O)N(Cc1ccco1)CC(F)(F)F
InChIInChI=1S/C18H17F3N4O2S/c1-13-5-2-3-7-15(13)25-12-22-23-17(25)28-10-16(26)24(11-18(19,20)21)9-14-6-4-8-27-14/h2-8,12H,9-11H2,1H3
InChIKeySUHKTFJVAJUGDL-UHFFFAOYSA-N
XLogP3.85
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(furan-2-ylmethyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 60519726
N-ethyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 17460054
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 35349516
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27543981
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 41425115
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 29434803
N-(furan-2-ylmethyl)-2-(1,3-thiazol-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 60528483
tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 84603812
N-(2-methylphenyl)-2-[[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-propylamino]acetamide
CID 41425102
N-(furan-2-ylmethyl)-3-(4-methylpyrazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 87044978
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 32817713
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40718272

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 7594947) is N-(furan-2-ylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is Cc1ccccc1-n1cnnc1SCC(=O)N(Cc1ccco1)CC(F)(F)F.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is SUHKTFJVAJUGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-13-5-2-3-7-15(13)25-12-22-23-17(25)28-10-16(26)24(11-18(19,20)21)9-14-6-4-8-27-14/h2-8,12H,9-11H2,1H3.
What are the key properties of N-(furan-2-ylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
N-(furan-2-ylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 410.42 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 7594947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).