N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine;2,2,2-trifluoroacetic acid

C17H23F3N4O2 — CID 167803896

IUPACN,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(Cc2nc(CN(C)C)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4.C2HF3O2/c1-11(2)13-7-5-12(6-8-13)9-14-16-15(18-17-14)10-19(3)4;3-2(4,5)1(6)7/h5-8,11H,9-10H2,1-4H3,(H,16,17,18);(H,6,7)
InChIKeyPTTTUUMSZOTEIC-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.21
Rot. Bonds5

About N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine;2,2,2-trifluoroacetic acid

N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 167803896) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID167803896
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC NameN,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(Cc2nc(CN(C)C)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4.C2HF3O2/c1-11(2)13-7-5-12(6-8-13)9-14-16-15(18-17-14)10-19(3)4;3-2(4,5)1(6)7/h5-8,11H,9-10H2,1-4H3,(H,16,17,18);(H,6,7)
InChIKeyPTTTUUMSZOTEIC-UHFFFAOYSA-N
XLogP3.21
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine;2,2,2-trifluoroacetic acid (CID 167803896) is N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine;2,2,2-trifluoroacetic acid is CC(C)c1ccc(Cc2nc(CN(C)C)n[nH]2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is PTTTUUMSZOTEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4.C2HF3O2/c1-11(2)13-7-5-12(6-8-13)9-14-16-15(18-17-14)10-19(3)4;3-2(4,5)1(6)7/h5-8,11H,9-10H2,1-4H3,(H,16,17,18);(H,6,7).
What are the key properties of N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine;2,2,2-trifluoroacetic acid?
N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 372.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[5-[(4-propan-2-ylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167803896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).