1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole

C15H10F3N5O3S — CID 9110423

IUPAC1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole
SMILESCOc1ccc(-n2nnnc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H10F3N5O3S/c1-26-11-5-3-10(4-6-11)22-14(19-20-21-22)27-13-7-2-9(15(16,17)18)8-12(13)23(24)25/h2-8H,1H3
InChIKeyGPYORICGDXFZAD-UHFFFAOYSA-N
MW397.34 g/mol
LogP3.75
Rot. Bonds5

About 1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole

1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole (PubChem CID 9110423) has the molecular formula C15H10F3N5O3S and a molecular weight of 397.34 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole
PubChem CID9110423
Molecular FormulaC15H10F3N5O3S
Molecular Weight397.34 g/mol
Exact Mass397.05
IUPAC Name1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole
SMILESCOc1ccc(-n2nnnc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H10F3N5O3S/c1-26-11-5-3-10(4-6-11)22-14(19-20-21-22)27-13-7-2-9(15(16,17)18)8-12(13)23(24)25/h2-8H,1H3
InChIKeyGPYORICGDXFZAD-UHFFFAOYSA-N
XLogP3.75
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 53.75
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

5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole
CID 30646760
1-(4-methoxyphenyl)-5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]tetrazole
CID 2007155
4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 2804863
3-(4-methoxyphenyl)-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126128689
1-[4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
CID 133464808
5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole
CID 24508487
1-[4-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrophenyl]ethanone
CID 9338926
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 2982401
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 18874148
4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole
CID 126104003
4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 24567112
ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 17420991

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole?
The IUPAC name of 1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole (CID 9110423) is 1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole?
The canonical SMILES for 1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole is COc1ccc(-n2nnnc2Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole?
The InChIKey is GPYORICGDXFZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N5O3S/c1-26-11-5-3-10(4-6-11)22-14(19-20-21-22)27-13-7-2-9(15(16,17)18)8-12(13)23(24)25/h2-8H,1H3.
What are the key properties of 1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole?
1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole has a molecular weight of 397.34 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole is sourced from PubChem (CID 9110423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).