5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole

C16H12F3N5O3S — CID 8971329

IUPAC5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole
SMILESC[C@H](Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12F3N5O3S/c1-10(11-3-2-4-13(9-11)24(25)26)28-15-20-21-22-23(15)12-5-7-14(8-6-12)27-16(17,18)19/h2-10H,1H3/t10-/m0/s1
InChIKeyHKQSFYPCGGDALS-JTQLQIEISA-N
MW411.37 g/mol
LogP4.32
Rot. Bonds6

About 5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole

5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole (PubChem CID 8971329) has the molecular formula C16H12F3N5O3S and a molecular weight of 411.37 g/mol. Its IUPAC name is 5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole.

Molecular Properties

Compound Name5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole
PubChem CID8971329
Molecular FormulaC16H12F3N5O3S
Molecular Weight411.37 g/mol
Exact Mass411.06
IUPAC Name5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole
SMILESC[C@H](Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12F3N5O3S/c1-10(11-3-2-4-13(9-11)24(25)26)28-15-20-21-22-23(15)12-5-7-14(8-6-12)27-16(17,18)19/h2-10H,1H3/t10-/m0/s1
InChIKeyHKQSFYPCGGDALS-JTQLQIEISA-N
XLogP4.32
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole
CID 8684651
1-(4-methylphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]tetrazole
CID 51225272
5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole
CID 40855787
(2R)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 8971274
5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole
CID 30646760
N-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 36636214
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide
CID 5027055
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 17422817
4-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8977675
(2S)-N-propyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 9382473
(R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171245523
N-(2-methylpropyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500527

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole?
The IUPAC name of 5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole (CID 8971329) is 5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole.
What is the SMILES notation for 5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole?
The canonical SMILES for 5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole is C[C@H](Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole?
The InChIKey is HKQSFYPCGGDALS-JTQLQIEISA-N. The full InChI is InChI=1S/C16H12F3N5O3S/c1-10(11-3-2-4-13(9-11)24(25)26)28-15-20-21-22-23(15)12-5-7-14(8-6-12)27-16(17,18)19/h2-10H,1H3/t10-/m0/s1.
What are the key properties of 5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole?
5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole has a molecular weight of 411.37 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole is sourced from PubChem (CID 8971329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).