N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine

C9H13F3N4 — CID 79266674

IUPACN-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCc1nnc(CNCC(F)(F)F)n1C1CC1
InChIInChI=1S/C9H13F3N4/c1-6-14-15-8(16(6)7-2-3-7)4-13-5-9(10,11)12/h7,13H,2-5H2,1H3
InChIKeyFGVBNTHZMIYGKV-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.57
Rot. Bonds4

About N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine

N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 79266674) has the molecular formula C9H13F3N4 and a molecular weight of 234.22 g/mol. Its IUPAC name is N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID79266674
Molecular FormulaC9H13F3N4
Molecular Weight234.22 g/mol
Exact Mass234.11
IUPAC NameN-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCc1nnc(CNCC(F)(F)F)n1C1CC1
InChIInChI=1S/C9H13F3N4/c1-6-14-15-8(16(6)7-2-3-7)4-13-5-9(10,11)12/h7,13H,2-5H2,1H3
InChIKeyFGVBNTHZMIYGKV-UHFFFAOYSA-N
XLogP1.57
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine (CID 79266674) is N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine is Cc1nnc(CNCC(F)(F)F)n1C1CC1.
What is the InChIKey of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is FGVBNTHZMIYGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4/c1-6-14-15-8(16(6)7-2-3-7)4-13-5-9(10,11)12/h7,13H,2-5H2,1H3.
What are the key properties of N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine?
N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 234.22 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 79266674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).