3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine

C12H17F3N4S — CID 43753410

IUPAC3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine
SMILESNCCC(Sc1nnc(C2CC2)n1C1CC1)C(F)(F)F
InChIInChI=1S/C12H17F3N4S/c13-12(14,15)9(5-6-16)20-11-18-17-10(7-1-2-7)19(11)8-3-4-8/h7-9H,1-6,16H2
InChIKeyKRDLQBQBFSGLOY-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.86
Rot. Bonds6

About 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine

3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 43753410) has the molecular formula C12H17F3N4S and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine
PubChem CID43753410
Molecular FormulaC12H17F3N4S
Molecular Weight306.36 g/mol
Exact Mass306.11
IUPAC Name3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine
SMILESNCCC(Sc1nnc(C2CC2)n1C1CC1)C(F)(F)F
InChIInChI=1S/C12H17F3N4S/c13-12(14,15)9(5-6-16)20-11-18-17-10(7-1-2-7)19(11)8-3-4-8/h7-9H,1-6,16H2
InChIKeyKRDLQBQBFSGLOY-UHFFFAOYSA-N
XLogP2.86
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine with MolForge

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Related Compounds

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-2-amine
CID 61647957
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropentan-3-amine
CID 61648011
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62578132
N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine
CID 62578351
[4-Cyclopropyl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313891

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine (CID 43753410) is 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine is NCCC(Sc1nnc(C2CC2)n1C1CC1)C(F)(F)F.
What is the InChIKey of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is KRDLQBQBFSGLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4S/c13-12(14,15)9(5-6-16)20-11-18-17-10(7-1-2-7)19(11)8-3-4-8/h7-9H,1-6,16H2.
What are the key properties of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine?
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 306.36 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 43753410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).