2-[5-(4,4,4-trifluorobutylsulfanyl)tetrazol-1-yl]ethanol

C7H11F3N4OS — CID 115518634

IUPAC2-[5-(4,4,4-trifluorobutylsulfanyl)tetrazol-1-yl]ethanol
SMILESOCCn1nnnc1SCCCC(F)(F)F
InChIInChI=1S/C7H11F3N4OS/c8-7(9,10)2-1-5-16-6-11-12-13-14(6)3-4-15/h15H,1-5H2
InChIKeyJKRSQAPYNFHHJV-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.10
Rot. Bonds6

About 2-[5-(4,4,4-trifluorobutylsulfanyl)tetrazol-1-yl]ethanol

2-[5-(4,4,4-trifluorobutylsulfanyl)tetrazol-1-yl]ethanol (PubChem CID 115518634) has the molecular formula C7H11F3N4OS and a molecular weight of 256.25 g/mol. Its IUPAC name is 2-[5-(4,4,4-trifluorobutylsulfanyl)tetrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-(4,4,4-trifluorobutylsulfanyl)tetrazol-1-yl]ethanol
PubChem CID115518634
Molecular FormulaC7H11F3N4OS
Molecular Weight256.25 g/mol
Exact Mass256.06
IUPAC Name2-[5-(4,4,4-trifluorobutylsulfanyl)tetrazol-1-yl]ethanol
SMILESOCCn1nnnc1SCCCC(F)(F)F
InChIInChI=1S/C7H11F3N4OS/c8-7(9,10)2-1-5-16-6-11-12-13-14(6)3-4-15/h15H,1-5H2
InChIKeyJKRSQAPYNFHHJV-UHFFFAOYSA-N
XLogP1.10
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylacetaldehyde
CID 173388789
6-[1-[2-(tert-butylamino)ethyl]tetrazol-5-yl]sulfanylhexan-1-ol
CID 107707232
3-(1-methyltetrazol-5-yl)sulfanylpropan-1-ol
CID 43388613
2-[5-(cyclopropylmethoxymethylsulfanyl)tetrazol-1-yl]ethanol
CID 106931185
1-(2,2,2-trifluoroethyl)-5-[4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylbut-2-enylsulfanyl]tetrazole
CID 76879680
1-butoxy-3-[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 107264437
2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine
CID 146534466
2-(5-cycloheptylsulfanyltetrazol-1-yl)ethanol
CID 82924457
2-methyl-N-[2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine
CID 114476906
methyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate
CID 115465794
2-[5-(3-methoxy-3-methylbutyl)sulfanyltetrazol-1-yl]ethanamine
CID 103033995
N-methyl-1-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]methanamine
CID 115522291

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,4,4-trifluorobutylsulfanyl)tetrazol-1-yl]ethanol?
The IUPAC name of 2-[5-(4,4,4-trifluorobutylsulfanyl)tetrazol-1-yl]ethanol (CID 115518634) is 2-[5-(4,4,4-trifluorobutylsulfanyl)tetrazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-(4,4,4-trifluorobutylsulfanyl)tetrazol-1-yl]ethanol?
The canonical SMILES for 2-[5-(4,4,4-trifluorobutylsulfanyl)tetrazol-1-yl]ethanol is OCCn1nnnc1SCCCC(F)(F)F.
What is the InChIKey of 2-[5-(4,4,4-trifluorobutylsulfanyl)tetrazol-1-yl]ethanol?
The InChIKey is JKRSQAPYNFHHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4OS/c8-7(9,10)2-1-5-16-6-11-12-13-14(6)3-4-15/h15H,1-5H2.
What are the key properties of 2-[5-(4,4,4-trifluorobutylsulfanyl)tetrazol-1-yl]ethanol?
2-[5-(4,4,4-trifluorobutylsulfanyl)tetrazol-1-yl]ethanol has a molecular weight of 256.25 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,4,4-trifluorobutylsulfanyl)tetrazol-1-yl]ethanol is sourced from PubChem (CID 115518634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).