N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine

C12H17F3N4S — CID 62578351

IUPACN-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCCSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C12H17F3N4S/c13-12(14,15)7-16-5-6-20-11-18-17-10(8-1-2-8)19(11)9-3-4-9/h8-9,16H,1-7H2
InChIKeyAYESEPDYAVMYIU-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.73
Rot. Bonds7

About N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine

N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine (PubChem CID 62578351) has the molecular formula C12H17F3N4S and a molecular weight of 306.36 g/mol. Its IUPAC name is N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine
PubChem CID62578351
Molecular FormulaC12H17F3N4S
Molecular Weight306.36 g/mol
Exact Mass306.11
IUPAC NameN-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCCSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C12H17F3N4S/c13-12(14,15)7-16-5-6-20-11-18-17-10(8-1-2-8)19(11)9-3-4-9/h8-9,16H,1-7H2
InChIKeyAYESEPDYAVMYIU-UHFFFAOYSA-N
XLogP2.73
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine with MolForge

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Related Compounds

N-cyclopropyl-2-[(5-cyclopropyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6465620
N-cyclopropyl-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6469953
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 9379022
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9171132
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 9268013
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9025993
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 9450588
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 9450589
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 16337524
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine
CID 43753007
3-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine
CID 43753410
2,2,2-trifluoroethyl N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate
CID 60254488

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine (CID 62578351) is N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine is FC(F)(F)CNCCSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is AYESEPDYAVMYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4S/c13-12(14,15)7-16-5-6-20-11-18-17-10(8-1-2-8)19(11)9-3-4-9/h8-9,16H,1-7H2.
What are the key properties of N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine?
N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 306.36 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 62578351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).