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

C11H15F3N4S — CID 43753007

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine
SMILESNCC(Sc1nnc(C2CC2)n1C1CC1)C(F)(F)F
InChIInChI=1S/C11H15F3N4S/c12-11(13,14)8(5-15)19-10-17-16-9(6-1-2-6)18(10)7-3-4-7/h6-8H,1-5,15H2
InChIKeyXPIDLWRLAKUDRM-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.47
Rot. Bonds5

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

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 43753007) has the molecular formula C11H15F3N4S and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine
PubChem CID43753007
Molecular FormulaC11H15F3N4S
Molecular Weight292.33 g/mol
Exact Mass292.10
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine
SMILESNCC(Sc1nnc(C2CC2)n1C1CC1)C(F)(F)F
InChIInChI=1S/C11H15F3N4S/c12-11(13,14)8(5-15)19-10-17-16-9(6-1-2-6)18(10)7-3-4-7/h6-8H,1-5,15H2
InChIKeyXPIDLWRLAKUDRM-UHFFFAOYSA-N
XLogP2.47
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
3-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4,4,4-trifluorobutan-1-amine
CID 43753410
(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl-trifluoroboranuide
CID 55233986
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine (CID 43753007) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine is NCC(Sc1nnc(C2CC2)n1C1CC1)C(F)(F)F.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is XPIDLWRLAKUDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4S/c12-11(13,14)8(5-15)19-10-17-16-9(6-1-2-6)18(10)7-3-4-7/h6-8H,1-5,15H2.
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 292.33 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 43753007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).