N-methyl-N-[2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline

C13H15F3N4S — CID 71857760

IUPACN-methyl-N-[2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline
SMILESCN(CCSc1nncn1CC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H15F3N4S/c1-19(11-5-3-2-4-6-11)7-8-21-12-18-17-10-20(12)9-13(14,15)16/h2-6,10H,7-9H2,1H3
InChIKeyRRGLRLRQBCRIEF-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.07
Rot. Bonds6

About N-methyl-N-[2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline

N-methyl-N-[2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline (PubChem CID 71857760) has the molecular formula C13H15F3N4S and a molecular weight of 316.35 g/mol. Its IUPAC name is N-methyl-N-[2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline.

Molecular Properties

Compound NameN-methyl-N-[2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline
PubChem CID71857760
Molecular FormulaC13H15F3N4S
Molecular Weight316.35 g/mol
Exact Mass316.10
IUPAC NameN-methyl-N-[2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline
SMILESCN(CCSc1nncn1CC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H15F3N4S/c1-19(11-5-3-2-4-6-11)7-8-21-12-18-17-10-20(12)9-13(14,15)16/h2-6,10H,7-9H2,1H3
InChIKeyRRGLRLRQBCRIEF-UHFFFAOYSA-N
XLogP3.07
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline?
The IUPAC name of N-methyl-N-[2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline (CID 71857760) is N-methyl-N-[2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline.
What is the SMILES notation for N-methyl-N-[2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline?
The canonical SMILES for N-methyl-N-[2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline is CN(CCSc1nncn1CC(F)(F)F)c1ccccc1.
What is the InChIKey of N-methyl-N-[2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline?
The InChIKey is RRGLRLRQBCRIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4S/c1-19(11-5-3-2-4-6-11)7-8-21-12-18-17-10-20(12)9-13(14,15)16/h2-6,10H,7-9H2,1H3.
What are the key properties of N-methyl-N-[2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline?
N-methyl-N-[2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline has a molecular weight of 316.35 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]aniline is sourced from PubChem (CID 71857760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).