5-(aminomethyl)-N-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine

C8H12F3N5 — CID 83896411

IUPAC5-(aminomethyl)-N-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
SMILESNCc1nnc(NC2CC2)n1CC(F)(F)F
InChIInChI=1S/C8H12F3N5/c9-8(10,11)4-16-6(3-12)14-15-7(16)13-5-1-2-5/h5H,1-4,12H2,(H,13,15)
InChIKeyXSMDSYXBXIPUQJ-UHFFFAOYSA-N
MW235.21 g/mol
LogP0.87
Rot. Bonds4

About 5-(aminomethyl)-N-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine

5-(aminomethyl)-N-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine (PubChem CID 83896411) has the molecular formula C8H12F3N5 and a molecular weight of 235.21 g/mol. Its IUPAC name is 5-(aminomethyl)-N-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(aminomethyl)-N-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
PubChem CID83896411
Molecular FormulaC8H12F3N5
Molecular Weight235.21 g/mol
Exact Mass235.10
IUPAC Name5-(aminomethyl)-N-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine
SMILESNCc1nnc(NC2CC2)n1CC(F)(F)F
InChIInChI=1S/C8H12F3N5/c9-8(10,11)4-16-6(3-12)14-15-7(16)13-5-1-2-5/h5H,1-4,12H2,(H,13,15)
InChIKeyXSMDSYXBXIPUQJ-UHFFFAOYSA-N
XLogP0.87
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-(aminomethyl)-N-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine (CID 83896411) is 5-(aminomethyl)-N-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(aminomethyl)-N-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(aminomethyl)-N-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine is NCc1nnc(NC2CC2)n1CC(F)(F)F.
What is the InChIKey of 5-(aminomethyl)-N-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
The InChIKey is XSMDSYXBXIPUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N5/c9-8(10,11)4-16-6(3-12)14-15-7(16)13-5-1-2-5/h5H,1-4,12H2,(H,13,15).
What are the key properties of 5-(aminomethyl)-N-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine?
5-(aminomethyl)-N-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine has a molecular weight of 235.21 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-cyclopropyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 83896411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).