[4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine

C8H11F3N4 — CID 112593125

IUPAC[4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(CC(F)(F)F)n1C1CC1
InChIInChI=1S/C8H11F3N4/c9-8(10,11)3-6-13-14-7(4-12)15(6)5-1-2-5/h5H,1-4,12H2
InChIKeyBDTDVMDCIJBLQY-UHFFFAOYSA-N
MW220.20 g/mol
LogP1.18
Rot. Bonds3

About [4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine

[4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 112593125) has the molecular formula C8H11F3N4 and a molecular weight of 220.20 g/mol. Its IUPAC name is [4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID112593125
Molecular FormulaC8H11F3N4
Molecular Weight220.20 g/mol
Exact Mass220.09
IUPAC Name[4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine
SMILESNCc1nnc(CC(F)(F)F)n1C1CC1
InChIInChI=1S/C8H11F3N4/c9-8(10,11)3-6-13-14-7(4-12)15(6)5-1-2-5/h5H,1-4,12H2
InChIKeyBDTDVMDCIJBLQY-UHFFFAOYSA-N
XLogP1.18
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine (CID 112593125) is [4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine is NCc1nnc(CC(F)(F)F)n1C1CC1.
What is the InChIKey of [4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is BDTDVMDCIJBLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4/c9-8(10,11)3-6-13-14-7(4-12)15(6)5-1-2-5/h5H,1-4,12H2.
What are the key properties of [4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine?
[4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 220.20 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112593125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).