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

C9H15F3N4S — CID 116628018

IUPACN-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCSC(F)(F)F)nn1
InChIInChI=1S/C9H15F3N4S/c1-7(2)13-5-8-6-16(15-14-8)3-4-17-9(10,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyMENILZRVJDHXIT-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.03
Rot. Bonds6

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

N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 116628018) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID116628018
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC NameN-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCSC(F)(F)F)nn1
InChIInChI=1S/C9H15F3N4S/c1-7(2)13-5-8-6-16(15-14-8)3-4-17-9(10,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyMENILZRVJDHXIT-UHFFFAOYSA-N
XLogP2.03
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

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Related Compounds

N-[[1-(3,3,3-trifluoropropyl)triazol-4-yl]methyl]propan-2-amine
CID 66193569
N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-2-amine
CID 66193179
N-[[1-(3-pyrrolidin-1-ylpropyl)triazol-4-yl]methyl]propan-2-amine
CID 66192005
N-[[1-(2-propan-2-ylsulfonylethyl)triazol-4-yl]methyl]propan-2-amine
CID 106734742
N-[[1-(2-pyridin-4-ylethyl)triazol-4-yl]methyl]propan-2-amine
CID 66192988
N,N,N'-trimethyl-N'-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]ethane-1,2-diamine
CID 63727022
N-methyl-N-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethyl]pentan-2-amine
CID 55074863
N-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]triazol-4-yl]methyl]propan-2-amine
CID 55076942
N-[[1-[2-[cyclopentylmethyl(methyl)amino]ethyl]triazol-4-yl]methyl]propan-2-amine
CID 63655308
N-[[1-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]triazol-4-yl]methyl]propan-2-amine
CID 55074277
N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66192029
N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 114934975

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]propan-2-amine (CID 116628018) is N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(CCSC(F)(F)F)nn1.
What is the InChIKey of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is MENILZRVJDHXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-7(2)13-5-8-6-16(15-14-8)3-4-17-9(10,11)12/h6-7,13H,3-5H2,1-2H3.
What are the key properties of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]propan-2-amine?
N-[[1-[2-(trifluoromethylsulfanyl)ethyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 268.31 g/mol, XLogP of 2.03, 6 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]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 116628018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).