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

C9H15F3N4OS — CID 63901914

IUPAC3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESCCCn1c(CN)nnc1SCC(O)C(F)(F)F
InChIInChI=1S/C9H15F3N4OS/c1-2-3-16-7(4-13)14-15-8(16)18-5-6(17)9(10,11)12/h6,17H,2-5,13H2,1H3
InChIKeyLLJYPDXXMOZKEP-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.16
Rot. Bonds6

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

3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 63901914) has the molecular formula C9H15F3N4OS and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol
PubChem CID63901914
Molecular FormulaC9H15F3N4OS
Molecular Weight284.31 g/mol
Exact Mass284.09
IUPAC Name3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESCCCn1c(CN)nnc1SCC(O)C(F)(F)F
InChIInChI=1S/C9H15F3N4OS/c1-2-3-16-7(4-13)14-15-8(16)18-5-6(17)9(10,11)12/h6,17H,2-5,13H2,1H3
InChIKeyLLJYPDXXMOZKEP-UHFFFAOYSA-N
XLogP1.16
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

[4-Propyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 55205443
[4-Ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 55206204
[4-Ethyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 55206206
[4-Methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63312974
[4-Propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313092
[4-Methyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313158
[4-Propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313574
[4-Propyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313959
[4-Propyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314024
[5-(2,2-Difluoroethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314259
[4-Cyclopropyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314392
[4-Cyclopropyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314609

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol (CID 63901914) is 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol is CCCn1c(CN)nnc1SCC(O)C(F)(F)F.
What is the InChIKey of 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is LLJYPDXXMOZKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4OS/c1-2-3-16-7(4-13)14-15-8(16)18-5-6(17)9(10,11)12/h6,17H,2-5,13H2,1H3.
What are the key properties of 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol?
3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 284.31 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63901914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).