1-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]tetrazole

C12H11F3N4O3S — CID 167933374

IUPAC1-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]tetrazole
SMILESO=S(=O)(Cc1nnnn1C1CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H11F3N4O3S/c13-12(14,15)22-9-3-5-10(6-4-9)23(20,21)7-11-16-17-18-19(11)8-1-2-8/h3-6,8H,1-2,7H2
InChIKeyMZDOUDHJLPISIG-UHFFFAOYSA-N
MW348.31 g/mol
LogP1.88
Rot. Bonds5

About 1-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]tetrazole

1-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]tetrazole (PubChem CID 167933374) has the molecular formula C12H11F3N4O3S and a molecular weight of 348.31 g/mol. Its IUPAC name is 1-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]tetrazole.

Molecular Properties

Compound Name1-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]tetrazole
PubChem CID167933374
Molecular FormulaC12H11F3N4O3S
Molecular Weight348.31 g/mol
Exact Mass348.05
IUPAC Name1-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]tetrazole
SMILESO=S(=O)(Cc1nnnn1C1CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H11F3N4O3S/c13-12(14,15)22-9-3-5-10(6-4-9)23(20,21)7-11-16-17-18-19(11)8-1-2-8/h3-6,8H,1-2,7H2
InChIKeyMZDOUDHJLPISIG-UHFFFAOYSA-N
XLogP1.88
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]tetrazole?
The IUPAC name of 1-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]tetrazole (CID 167933374) is 1-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]tetrazole.
What is the SMILES notation for 1-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]tetrazole?
The canonical SMILES for 1-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]tetrazole is O=S(=O)(Cc1nnnn1C1CC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]tetrazole?
The InChIKey is MZDOUDHJLPISIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O3S/c13-12(14,15)22-9-3-5-10(6-4-9)23(20,21)7-11-16-17-18-19(11)8-1-2-8/h3-6,8H,1-2,7H2.
What are the key properties of 1-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]tetrazole?
1-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]tetrazole has a molecular weight of 348.31 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylmethyl]tetrazole is sourced from PubChem (CID 167933374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).