(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide

C13H17F3N4OS — CID 9450588

IUPAC(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)NCC(F)(F)F
InChIInChI=1S/C13H17F3N4OS/c1-7(11(21)17-6-13(14,15)16)22-12-19-18-10(8-2-3-8)20(12)9-4-5-9/h7-9H,2-6H2,1H3,(H,17,21)/t7-/m0/s1
InChIKeyMQSHCXQTDROHCY-ZETCQYMHSA-N
MW334.37 g/mol
LogP2.65
Rot. Bonds6

About (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 9450588) has the molecular formula C13H17F3N4OS and a molecular weight of 334.37 g/mol. Its IUPAC name is (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID9450588
Molecular FormulaC13H17F3N4OS
Molecular Weight334.37 g/mol
Exact Mass334.11
IUPAC Name(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)NCC(F)(F)F
InChIInChI=1S/C13H17F3N4OS/c1-7(11(21)17-6-13(14,15)16)22-12-19-18-10(8-2-3-8)20(12)9-4-5-9/h7-9H,2-6H2,1H3,(H,17,21)/t7-/m0/s1
InChIKeyMQSHCXQTDROHCY-ZETCQYMHSA-N
XLogP2.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide (CID 9450588) is (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is MQSHCXQTDROHCY-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H17F3N4OS/c1-7(11(21)17-6-13(14,15)16)22-12-19-18-10(8-2-3-8)20(12)9-4-5-9/h7-9H,2-6H2,1H3,(H,17,21)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide?
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 334.37 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 9450588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).