5-ethyl-N-methyl-N-(thian-3-yl)-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine

C19H26F3N5OS — CID 166351694

IUPAC5-ethyl-N-methyl-N-(thian-3-yl)-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine
SMILESCCc1nnc(N(C)C2CCCSC2)n1CCc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C19H26F3N5OS/c1-3-16-24-25-18(26(2)15-5-4-10-29-12-15)27(16)9-8-14-6-7-17(23-11-14)28-13-19(20,21)22/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3
InChIKeyGGGHGUQCOKWKHU-UHFFFAOYSA-N
MW429.51 g/mol
LogP3.75
Rot. Bonds8

About 5-ethyl-N-methyl-N-(thian-3-yl)-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine

5-ethyl-N-methyl-N-(thian-3-yl)-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine (PubChem CID 166351694) has the molecular formula C19H26F3N5OS and a molecular weight of 429.51 g/mol. Its IUPAC name is 5-ethyl-N-methyl-N-(thian-3-yl)-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-ethyl-N-methyl-N-(thian-3-yl)-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine
PubChem CID166351694
Molecular FormulaC19H26F3N5OS
Molecular Weight429.51 g/mol
Exact Mass429.18
IUPAC Name5-ethyl-N-methyl-N-(thian-3-yl)-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine
SMILESCCc1nnc(N(C)C2CCCSC2)n1CCc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C19H26F3N5OS/c1-3-16-24-25-18(26(2)15-5-4-10-29-12-15)27(16)9-8-14-6-7-17(23-11-14)28-13-19(20,21)22/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3
InChIKeyGGGHGUQCOKWKHU-UHFFFAOYSA-N
XLogP3.75
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-methyl-N-(thian-3-yl)-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-ethyl-N-methyl-N-(thian-3-yl)-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine (CID 166351694) is 5-ethyl-N-methyl-N-(thian-3-yl)-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-ethyl-N-methyl-N-(thian-3-yl)-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-ethyl-N-methyl-N-(thian-3-yl)-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine is CCc1nnc(N(C)C2CCCSC2)n1CCc1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 5-ethyl-N-methyl-N-(thian-3-yl)-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine?
The InChIKey is GGGHGUQCOKWKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5OS/c1-3-16-24-25-18(26(2)15-5-4-10-29-12-15)27(16)9-8-14-6-7-17(23-11-14)28-13-19(20,21)22/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3.
What are the key properties of 5-ethyl-N-methyl-N-(thian-3-yl)-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine?
5-ethyl-N-methyl-N-(thian-3-yl)-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine has a molecular weight of 429.51 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-methyl-N-(thian-3-yl)-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 166351694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).