3-[5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

C17H21F3N4 — CID 50985295

IUPAC3-[5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1nc(C2CC2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3N4/c1-23(2)11-3-4-15-21-16(12-5-6-12)22-24(15)14-9-7-13(8-10-14)17(18,19)20/h7-10,12H,3-6,11H2,1-2H3
InChIKeyDVNJQPUAABTATN-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.66
Rot. Bonds6

About 3-[5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

3-[5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (PubChem CID 50985295) has the molecular formula C17H21F3N4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 3-[5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
PubChem CID50985295
Molecular FormulaC17H21F3N4
Molecular Weight338.38 g/mol
Exact Mass338.17
IUPAC Name3-[5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1nc(C2CC2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3N4/c1-23(2)11-3-4-15-21-16(12-5-6-12)22-24(15)14-9-7-13(8-10-14)17(18,19)20/h7-10,12H,3-6,11H2,1-2H3
InChIKeyDVNJQPUAABTATN-UHFFFAOYSA-N
XLogP3.66
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (CID 50985295) is 3-[5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCc1nc(C2CC2)nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is DVNJQPUAABTATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4/c1-23(2)11-3-4-15-21-16(12-5-6-12)22-24(15)14-9-7-13(8-10-14)17(18,19)20/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of 3-[5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
3-[5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 338.38 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 50985295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).