N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutan-2-amine

C9H15F3N4 — CID 115715336

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCc1nnc(CNC(C)CC(F)(F)F)n1C
InChIInChI=1S/C9H15F3N4/c1-6(4-9(10,11)12)13-5-8-15-14-7(2)16(8)3/h6,13H,4-5H2,1-3H3
InChIKeyDGINUECHSZTTSH-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.55
Rot. Bonds4

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutan-2-amine

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 115715336) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutan-2-amine
PubChem CID115715336
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCc1nnc(CNC(C)CC(F)(F)F)n1C
InChIInChI=1S/C9H15F3N4/c1-6(4-9(10,11)12)13-5-8-15-14-7(2)16(8)3/h6,13H,4-5H2,1-3H3
InChIKeyDGINUECHSZTTSH-UHFFFAOYSA-N
XLogP1.55
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutan-2-amine (CID 115715336) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutan-2-amine is Cc1nnc(CNC(C)CC(F)(F)F)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is DGINUECHSZTTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4/c1-6(4-9(10,11)12)13-5-8-15-14-7(2)16(8)3/h6,13H,4-5H2,1-3H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutan-2-amine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 236.24 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 115715336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).