N-phenyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanamide

C12H12F3N5OS — CID 52848661

IUPACN-phenyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanamide
SMILESO=C(CCSc1nnnn1CC(F)(F)F)Nc1ccccc1
InChIInChI=1S/C12H12F3N5OS/c13-12(14,15)8-20-11(17-18-19-20)22-7-6-10(21)16-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,21)
InChIKeyBAXWWNCNDBDWID-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.36
Rot. Bonds6

About N-phenyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanamide

N-phenyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 52848661) has the molecular formula C12H12F3N5OS and a molecular weight of 331.32 g/mol. Its IUPAC name is N-phenyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-phenyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID52848661
Molecular FormulaC12H12F3N5OS
Molecular Weight331.32 g/mol
Exact Mass331.07
IUPAC NameN-phenyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanamide
SMILESO=C(CCSc1nnnn1CC(F)(F)F)Nc1ccccc1
InChIInChI=1S/C12H12F3N5OS/c13-12(14,15)8-20-11(17-18-19-20)22-7-6-10(21)16-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,21)
InChIKeyBAXWWNCNDBDWID-UHFFFAOYSA-N
XLogP2.36
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 35723023
N-(1-phenylethyl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylacetamide
CID 51106587
3-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 3503382
3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 46683632
N-(4-bromophenyl)-3-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 3249730
1-(4-benzhydrylpiperazin-1-yl)-2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylethanone
CID 60620194
3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 2978633
2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
CID 61300890
5-(1-phenylpropylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole
CID 60620456
3-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-phenylpropanamide
CID 66150478
N-(4-acetylphenyl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanamide
CID 55482188
3-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 25247010

Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-phenyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanamide (CID 52848661) is N-phenyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-phenyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-phenyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanamide is O=C(CCSc1nnnn1CC(F)(F)F)Nc1ccccc1.
What is the InChIKey of N-phenyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is BAXWWNCNDBDWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5OS/c13-12(14,15)8-20-11(17-18-19-20)22-7-6-10(21)16-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,21).
What are the key properties of N-phenyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanamide?
N-phenyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 331.32 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 52848661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).