3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol

C8H13F3N4OS — CID 65294161

IUPAC3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESCc1nnc(SCC(O)C(F)(F)F)n1CCN
InChIInChI=1S/C8H13F3N4OS/c1-5-13-14-7(15(5)3-2-12)17-4-6(16)8(9,10)11/h6,16H,2-4,12H2,1H3
InChIKeyUDNUXXVQRQXVJJ-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.56
Rot. Bonds5

About 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol

3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 65294161) has the molecular formula C8H13F3N4OS and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol
PubChem CID65294161
Molecular FormulaC8H13F3N4OS
Molecular Weight270.28 g/mol
Exact Mass270.08
IUPAC Name3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESCc1nnc(SCC(O)C(F)(F)F)n1CCN
InChIInChI=1S/C8H13F3N4OS/c1-5-13-14-7(15(5)3-2-12)17-4-6(16)8(9,10)11/h6,16H,2-4,12H2,1H3
InChIKeyUDNUXXVQRQXVJJ-UHFFFAOYSA-N
XLogP0.56
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol (CID 65294161) is 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol is Cc1nnc(SCC(O)C(F)(F)F)n1CCN.
What is the InChIKey of 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is UDNUXXVQRQXVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4OS/c1-5-13-14-7(15(5)3-2-12)17-4-6(16)8(9,10)11/h6,16H,2-4,12H2,1H3.
What are the key properties of 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 270.28 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 65294161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).