N-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine

C9H15F3N4S — CID 116627177

IUPACN-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ncn(CCSC(F)(F)F)n1
InChIInChI=1S/C9H15F3N4S/c1-2-3-13-6-8-14-7-16(15-8)4-5-17-9(10,11)12/h7,13H,2-6H2,1H3
InChIKeyPHPYOLNSYRWPPG-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.03
Rot. Bonds7

About N-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine

N-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine (PubChem CID 116627177) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is N-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine
PubChem CID116627177
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC NameN-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ncn(CCSC(F)(F)F)n1
InChIInChI=1S/C9H15F3N4S/c1-2-3-13-6-8-14-7-16(15-8)4-5-17-9(10,11)12/h7,13H,2-6H2,1H3
InChIKeyPHPYOLNSYRWPPG-UHFFFAOYSA-N
XLogP2.03
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine (CID 116627177) is N-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine is CCCNCc1ncn(CCSC(F)(F)F)n1.
What is the InChIKey of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine?
The InChIKey is PHPYOLNSYRWPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-2-3-13-6-8-14-7-16(15-8)4-5-17-9(10,11)12/h7,13H,2-6H2,1H3.
What are the key properties of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine?
N-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine has a molecular weight of 268.31 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 116627177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).