N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethanamine

C14H17F3N4S — CID 170636616

IUPACN,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethanamine
SMILESCN(C)CCn1cc(CSc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C14H17F3N4S/c1-20(2)6-7-21-9-12(18-19-21)10-22-13-5-3-4-11(8-13)14(15,16)17/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyORVHRAZIGZMKNU-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.15
Rot. Bonds6

About N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethanamine

N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethanamine (PubChem CID 170636616) has the molecular formula C14H17F3N4S and a molecular weight of 330.38 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethanamine
PubChem CID170636616
Molecular FormulaC14H17F3N4S
Molecular Weight330.38 g/mol
Exact Mass330.11
IUPAC NameN,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethanamine
SMILESCN(C)CCn1cc(CSc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C14H17F3N4S/c1-20(2)6-7-21-9-12(18-19-21)10-22-13-5-3-4-11(8-13)14(15,16)17/h3-5,8-9H,6-7,10H2,1-2H3
InChIKeyORVHRAZIGZMKNU-UHFFFAOYSA-N
XLogP3.15
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethanamine (CID 170636616) is N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethanamine is CN(C)CCn1cc(CSc2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethanamine?
The InChIKey is ORVHRAZIGZMKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4S/c1-20(2)6-7-21-9-12(18-19-21)10-22-13-5-3-4-11(8-13)14(15,16)17/h3-5,8-9H,6-7,10H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethanamine?
N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethanamine has a molecular weight of 330.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]triazol-1-yl]ethanamine is sourced from PubChem (CID 170636616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).