(1S)-1-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine

C12H15F3N6 — CID 72854265

IUPAC(1S)-1-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine
SMILESN[C@@H](Cc1cnc[nH]1)c1nc(C2CC2)nn1CC(F)(F)F
InChIInChI=1S/C12H15F3N6/c13-12(14,15)5-21-11(19-10(20-21)7-1-2-7)9(16)3-8-4-17-6-18-8/h4,6-7,9H,1-3,5,16H2,(H,17,18)/t9-/m0/s1
InChIKeyPINPQMJZRBCISA-VIFPVBQESA-N
MW300.29 g/mol
LogP1.68
Rot. Bonds5

About (1S)-1-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine

(1S)-1-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine (PubChem CID 72854265) has the molecular formula C12H15F3N6 and a molecular weight of 300.29 g/mol. Its IUPAC name is (1S)-1-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine
PubChem CID72854265
Molecular FormulaC12H15F3N6
Molecular Weight300.29 g/mol
Exact Mass300.13
IUPAC Name(1S)-1-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine
SMILESN[C@@H](Cc1cnc[nH]1)c1nc(C2CC2)nn1CC(F)(F)F
InChIInChI=1S/C12H15F3N6/c13-12(14,15)5-21-11(19-10(20-21)7-1-2-7)9(16)3-8-4-17-6-18-8/h4,6-7,9H,1-3,5,16H2,(H,17,18)/t9-/m0/s1
InChIKeyPINPQMJZRBCISA-VIFPVBQESA-N
XLogP1.68
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine?
The IUPAC name of (1S)-1-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine (CID 72854265) is (1S)-1-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine.
What is the SMILES notation for (1S)-1-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine?
The canonical SMILES for (1S)-1-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine is N[C@@H](Cc1cnc[nH]1)c1nc(C2CC2)nn1CC(F)(F)F.
What is the InChIKey of (1S)-1-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine?
The InChIKey is PINPQMJZRBCISA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15F3N6/c13-12(14,15)5-21-11(19-10(20-21)7-1-2-7)9(16)3-8-4-17-6-18-8/h4,6-7,9H,1-3,5,16H2,(H,17,18)/t9-/m0/s1.
What are the key properties of (1S)-1-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine?
(1S)-1-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine has a molecular weight of 300.29 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine is sourced from PubChem (CID 72854265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).