N-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide

C13H14F3N5OS — CID 51106587

IUPACN-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide
SMILESCC(NC(=O)CSc1nnnn1CC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H14F3N5OS/c1-9(10-5-3-2-4-6-10)17-11(22)7-23-12-18-19-20-21(12)8-13(14,15)16/h2-6,9H,7-8H2,1H3,(H,17,22)
InChIKeyBGBOQNVAKHOKMC-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.20
Rot. Bonds6

About N-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide

N-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 51106587) has the molecular formula C13H14F3N5OS and a molecular weight of 345.35 g/mol. Its IUPAC name is N-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID51106587
Molecular FormulaC13H14F3N5OS
Molecular Weight345.35 g/mol
Exact Mass345.09
IUPAC NameN-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide
SMILESCC(NC(=O)CSc1nnnn1CC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H14F3N5OS/c1-9(10-5-3-2-4-6-10)17-11(22)7-23-12-18-19-20-21(12)8-13(14,15)16/h2-6,9H,7-8H2,1H3,(H,17,22)
InChIKeyBGBOQNVAKHOKMC-UHFFFAOYSA-N
XLogP2.20
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 51270218
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[1-(4-bromophenyl)ethyl]acetamide
CID 46673009
2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 7647417
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 18076417
1-(4-benzhydrylpiperazin-1-yl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethanone
CID 60620194
N-phenyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanamide
CID 52848661
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 40702766
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 7534488
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 8858207
2-[5-[2-(benzhydrylamino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
CID 5302586
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 44654356
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide (CID 51106587) is N-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide is CC(NC(=O)CSc1nnnn1CC(F)(F)F)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is BGBOQNVAKHOKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5OS/c1-9(10-5-3-2-4-6-10)17-11(22)7-23-12-18-19-20-21(12)8-13(14,15)16/h2-6,9H,7-8H2,1H3,(H,17,22).
What are the key properties of N-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide?
N-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 345.35 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 51106587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).