3,3,3-trifluoro-N-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine

C9H15F3N4 — CID 156563625

IUPAC3,3,3-trifluoro-N-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
SMILESCCCNCC(Cn1cncn1)C(F)(F)F
InChIInChI=1S/C9H15F3N4/c1-2-3-13-4-8(9(10,11)12)5-16-7-14-6-15-16/h6-8,13H,2-5H2,1H3
InChIKeyINBYJQYRHHHSPZ-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.46
Rot. Bonds6

About 3,3,3-trifluoro-N-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine

3,3,3-trifluoro-N-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine (PubChem CID 156563625) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
PubChem CID156563625
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC Name3,3,3-trifluoro-N-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine
SMILESCCCNCC(Cn1cncn1)C(F)(F)F
InChIInChI=1S/C9H15F3N4/c1-2-3-13-4-8(9(10,11)12)5-16-7-14-6-15-16/h6-8,13H,2-5H2,1H3
InChIKeyINBYJQYRHHHSPZ-UHFFFAOYSA-N
XLogP1.46
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.46
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-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine (CID 156563625) is 3,3,3-trifluoro-N-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine is CCCNCC(Cn1cncn1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine?
The InChIKey is INBYJQYRHHHSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4/c1-2-3-13-4-8(9(10,11)12)5-16-7-14-6-15-16/h6-8,13H,2-5H2,1H3.
What are the key properties of 3,3,3-trifluoro-N-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine?
3,3,3-trifluoro-N-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine has a molecular weight of 236.24 g/mol, XLogP of 1.46, 6 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-propyl-2-(1,2,4-triazol-1-ylmethyl)propan-1-amine is sourced from PubChem (CID 156563625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).