3-(2,2-dimethoxyethyl)-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

C16H16F3N3O2S — CID 2768538

IUPAC3-(2,2-dimethoxyethyl)-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESC#CCSc1nnc(CC(OC)OC)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O2S/c1-4-8-25-15-21-20-13(10-14(23-2)24-3)22(15)12-7-5-6-11(9-12)16(17,18)19/h1,5-7,9,14H,8,10H2,2-3H3
InChIKeyWNGJFMIUNFDSRG-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.17
Rot. Bonds7

About 3-(2,2-dimethoxyethyl)-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

3-(2,2-dimethoxyethyl)-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 2768538) has the molecular formula C16H16F3N3O2S and a molecular weight of 371.38 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethyl)-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,2-dimethoxyethyl)-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID2768538
Molecular FormulaC16H16F3N3O2S
Molecular Weight371.38 g/mol
Exact Mass371.09
IUPAC Name3-(2,2-dimethoxyethyl)-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESC#CCSc1nnc(CC(OC)OC)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O2S/c1-4-8-25-15-21-20-13(10-14(23-2)24-3)22(15)12-7-5-6-11(9-12)16(17,18)19/h1,5-7,9,14H,8,10H2,2-3H3
InChIKeyWNGJFMIUNFDSRG-UHFFFAOYSA-N
XLogP3.17
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethyl)-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(2,2-dimethoxyethyl)-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 2768538) is 3-(2,2-dimethoxyethyl)-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(2,2-dimethoxyethyl)-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(2,2-dimethoxyethyl)-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is C#CCSc1nnc(CC(OC)OC)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2,2-dimethoxyethyl)-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is WNGJFMIUNFDSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2S/c1-4-8-25-15-21-20-13(10-14(23-2)24-3)22(15)12-7-5-6-11(9-12)16(17,18)19/h1,5-7,9,14H,8,10H2,2-3H3.
What are the key properties of 3-(2,2-dimethoxyethyl)-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(2,2-dimethoxyethyl)-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 371.38 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethyl)-5-prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 2768538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).