5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole

C14H7F4N5O3S — CID 30646760

IUPAC5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole
SMILESO=[N+]([O-])c1cc(F)ccc1Sc1nnnn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H7F4N5O3S/c15-8-1-6-12(11(7-8)23(24)25)27-13-19-20-21-22(13)9-2-4-10(5-3-9)26-14(16,17)18/h1-7H
InChIKeyMBRODLGMSPZZRQ-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.76
Rot. Bonds5

About 5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole

5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole (PubChem CID 30646760) has the molecular formula C14H7F4N5O3S and a molecular weight of 401.30 g/mol. Its IUPAC name is 5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole.

Molecular Properties

Compound Name5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole
PubChem CID30646760
Molecular FormulaC14H7F4N5O3S
Molecular Weight401.30 g/mol
Exact Mass401.02
IUPAC Name5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole
SMILESO=[N+]([O-])c1cc(F)ccc1Sc1nnnn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H7F4N5O3S/c15-8-1-6-12(11(7-8)23(24)25)27-13-19-20-21-22(13)9-2-4-10(5-3-9)26-14(16,17)18/h1-7H
InChIKeyMBRODLGMSPZZRQ-UHFFFAOYSA-N
XLogP3.76
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.76
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-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole
CID 9110423
5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole
CID 8971329
1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
CID 133464808
3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
CID 47135967
3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133369661
(2R)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 8971274
N-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 36636214
4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
CID 13238249
5-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]triazole
CID 4680396
1-phenyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]tetrazole
CID 52561620
N-(2-methylpropyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500527
3-(difluoromethyl)-6-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 133426097

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole?
The IUPAC name of 5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole (CID 30646760) is 5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole.
What is the SMILES notation for 5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole?
The canonical SMILES for 5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole is O=[N+]([O-])c1cc(F)ccc1Sc1nnnn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole?
The InChIKey is MBRODLGMSPZZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F4N5O3S/c15-8-1-6-12(11(7-8)23(24)25)27-13-19-20-21-22(13)9-2-4-10(5-3-9)26-14(16,17)18/h1-7H.
What are the key properties of 5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole?
5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole has a molecular weight of 401.30 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole is sourced from PubChem (CID 30646760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).