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

C9H15F3N4OS — CID 63901912

IUPAC3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(C)n1c(CN)nnc1SCC(O)C(F)(F)F
InChIInChI=1S/C9H15F3N4OS/c1-5(2)16-7(3-13)14-15-8(16)18-4-6(17)9(10,11)12/h5-6,17H,3-4,13H2,1-2H3
InChIKeyLIORWIAKJABMSH-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.33
Rot. Bonds5

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

3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 63901912) has the molecular formula C9H15F3N4OS and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol
PubChem CID63901912
Molecular FormulaC9H15F3N4OS
Molecular Weight284.31 g/mol
Exact Mass284.09
IUPAC Name3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(C)n1c(CN)nnc1SCC(O)C(F)(F)F
InChIInChI=1S/C9H15F3N4OS/c1-5(2)16-7(3-13)14-15-8(16)18-4-6(17)9(10,11)12/h5-6,17H,3-4,13H2,1-2H3
InChIKeyLIORWIAKJABMSH-UHFFFAOYSA-N
XLogP1.33
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol (CID 63901912) is 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol is CC(C)n1c(CN)nnc1SCC(O)C(F)(F)F.
What is the InChIKey of 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is LIORWIAKJABMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4OS/c1-5(2)16-7(3-13)14-15-8(16)18-4-6(17)9(10,11)12/h5-6,17H,3-4,13H2,1-2H3.
What are the key properties of 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 284.31 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63901912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).