3-cyclopropyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1H-1,2,4-triazole

C14H14F3N3O2S — CID 126811035

IUPAC3-cyclopropyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1H-1,2,4-triazole
SMILESO=S(=O)(Cc1nc(C2CC2)n[nH]1)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C14H14F3N3O2S/c15-14(16,17)11-4-2-1-3-10(11)7-23(21,22)8-12-18-13(20-19-12)9-5-6-9/h1-4,9H,5-8H2,(H,18,19,20)
InChIKeyCYVRZNJKJBXFPF-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.82
Rot. Bonds5

About 3-cyclopropyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1H-1,2,4-triazole

3-cyclopropyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1H-1,2,4-triazole (PubChem CID 126811035) has the molecular formula C14H14F3N3O2S and a molecular weight of 345.35 g/mol. Its IUPAC name is 3-cyclopropyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1H-1,2,4-triazole
PubChem CID126811035
Molecular FormulaC14H14F3N3O2S
Molecular Weight345.35 g/mol
Exact Mass345.08
IUPAC Name3-cyclopropyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1H-1,2,4-triazole
SMILESO=S(=O)(Cc1nc(C2CC2)n[nH]1)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C14H14F3N3O2S/c15-14(16,17)11-4-2-1-3-10(11)7-23(21,22)8-12-18-13(20-19-12)9-5-6-9/h1-4,9H,5-8H2,(H,18,19,20)
InChIKeyCYVRZNJKJBXFPF-UHFFFAOYSA-N
XLogP2.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1H-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1H-1,2,4-triazole (CID 126811035) is 3-cyclopropyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1H-1,2,4-triazole is O=S(=O)(Cc1nc(C2CC2)n[nH]1)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 3-cyclopropyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1H-1,2,4-triazole?
The InChIKey is CYVRZNJKJBXFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2S/c15-14(16,17)11-4-2-1-3-10(11)7-23(21,22)8-12-18-13(20-19-12)9-5-6-9/h1-4,9H,5-8H2,(H,18,19,20).
What are the key properties of 3-cyclopropyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1H-1,2,4-triazole?
3-cyclopropyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1H-1,2,4-triazole has a molecular weight of 345.35 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[[2-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 126811035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).