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

C19H28F3N5OS — CID 166351689

IUPAC5-ethyl-N-(1-ethylsulfanylpropan-2-yl)-N-methyl-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine
SMILESCCSCC(C)N(C)c1nnc(CC)n1CCc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C19H28F3N5OS/c1-5-16-24-25-18(26(4)14(3)12-29-6-2)27(16)10-9-15-7-8-17(23-11-15)28-13-19(20,21)22/h7-8,11,14H,5-6,9-10,12-13H2,1-4H3
InChIKeyPNYLLMQUNGMALY-UHFFFAOYSA-N
MW431.53 g/mol
LogP4.00
Rot. Bonds11

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

5-ethyl-N-(1-ethylsulfanylpropan-2-yl)-N-methyl-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine (PubChem CID 166351689) has the molecular formula C19H28F3N5OS and a molecular weight of 431.53 g/mol. Its IUPAC name is 5-ethyl-N-(1-ethylsulfanylpropan-2-yl)-N-methyl-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-ethyl-N-(1-ethylsulfanylpropan-2-yl)-N-methyl-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine
PubChem CID166351689
Molecular FormulaC19H28F3N5OS
Molecular Weight431.53 g/mol
Exact Mass431.20
IUPAC Name5-ethyl-N-(1-ethylsulfanylpropan-2-yl)-N-methyl-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine
SMILESCCSCC(C)N(C)c1nnc(CC)n1CCc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C19H28F3N5OS/c1-5-16-24-25-18(26(4)14(3)12-29-6-2)27(16)10-9-15-7-8-17(23-11-15)28-13-19(20,21)22/h7-8,11,14H,5-6,9-10,12-13H2,1-4H3
InChIKeyPNYLLMQUNGMALY-UHFFFAOYSA-N
XLogP4.00
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-(1-ethylsulfanylpropan-2-yl)-N-methyl-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-ethyl-N-(1-ethylsulfanylpropan-2-yl)-N-methyl-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine (CID 166351689) is 5-ethyl-N-(1-ethylsulfanylpropan-2-yl)-N-methyl-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-(1-ethylsulfanylpropan-2-yl)-N-methyl-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-ethyl-N-(1-ethylsulfanylpropan-2-yl)-N-methyl-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine is CCSCC(C)N(C)c1nnc(CC)n1CCc1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 5-ethyl-N-(1-ethylsulfanylpropan-2-yl)-N-methyl-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine?
The InChIKey is PNYLLMQUNGMALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5OS/c1-5-16-24-25-18(26(4)14(3)12-29-6-2)27(16)10-9-15-7-8-17(23-11-15)28-13-19(20,21)22/h7-8,11,14H,5-6,9-10,12-13H2,1-4H3.
What are the key properties of 5-ethyl-N-(1-ethylsulfanylpropan-2-yl)-N-methyl-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine?
5-ethyl-N-(1-ethylsulfanylpropan-2-yl)-N-methyl-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine has a molecular weight of 431.53 g/mol, XLogP of 4.00, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-(1-ethylsulfanylpropan-2-yl)-N-methyl-4-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 166351689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).