3,3,3-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine

C7H11F3N4 — CID 64554816

IUPAC3,3,3-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
SMILESCn1cnnc1CNCCC(F)(F)F
InChIInChI=1S/C7H11F3N4/c1-14-5-12-13-6(14)4-11-3-2-7(8,9)10/h5,11H,2-4H2,1H3
InChIKeyBUVCDAANARSWFF-UHFFFAOYSA-N
MW208.19 g/mol
LogP0.86
Rot. Bonds4

About 3,3,3-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine

3,3,3-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine (PubChem CID 64554816) has the molecular formula C7H11F3N4 and a molecular weight of 208.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
PubChem CID64554816
Molecular FormulaC7H11F3N4
Molecular Weight208.19 g/mol
Exact Mass208.09
IUPAC Name3,3,3-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
SMILESCn1cnnc1CNCCC(F)(F)F
InChIInChI=1S/C7H11F3N4/c1-14-5-12-13-6(14)4-11-3-2-7(8,9)10/h5,11H,2-4H2,1H3
InChIKeyBUVCDAANARSWFF-UHFFFAOYSA-N
XLogP0.86
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine (CID 64554816) is 3,3,3-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine is Cn1cnnc1CNCCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
The InChIKey is BUVCDAANARSWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4/c1-14-5-12-13-6(14)4-11-3-2-7(8,9)10/h5,11H,2-4H2,1H3.
What are the key properties of 3,3,3-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
3,3,3-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine has a molecular weight of 208.19 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 64554816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).