N-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine

C13H13F3N6O — CID 134297386

IUPACN-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
SMILESCN(C)Cc1nc(Nc2nc3cc(C(F)(F)F)ccc3o2)n[nH]1
InChIInChI=1S/C13H13F3N6O/c1-22(2)6-10-18-11(21-20-10)19-12-17-8-5-7(13(14,15)16)3-4-9(8)23-12/h3-5H,6H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyZYSBWAVURMSUNH-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.77
Rot. Bonds4

About N-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine

N-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine (PubChem CID 134297386) has the molecular formula C13H13F3N6O and a molecular weight of 326.28 g/mol. Its IUPAC name is N-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
PubChem CID134297386
Molecular FormulaC13H13F3N6O
Molecular Weight326.28 g/mol
Exact Mass326.11
IUPAC NameN-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
SMILESCN(C)Cc1nc(Nc2nc3cc(C(F)(F)F)ccc3o2)n[nH]1
InChIInChI=1S/C13H13F3N6O/c1-22(2)6-10-18-11(21-20-10)19-12-17-8-5-7(13(14,15)16)3-4-9(8)23-12/h3-5H,6H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyZYSBWAVURMSUNH-UHFFFAOYSA-N
XLogP2.77
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine with MolForge

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Related Compounds

N-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
CID 134297309
N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
CID 134297222
N-(2,3-dihydro-1,3,4-oxadiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
CID 150618692
2-propyl-5-(trifluoromethyl)-1,3-benzoxazole
CID 82231280
2-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 71915904
4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-2-amine
CID 81197499
2-ethyl-2-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]butan-1-amine
CID 115430669
cyclopentyl-[4-[4-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]phenyl]phenyl]methanone
CID 67377799
N-(1,3-benzothiazol-2-yl)-5-tert-butyl-1,3-benzoxazol-2-amine
CID 50879002
2-[[methyl-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methyl]amino]methyl]cyclopentan-1-ol
CID 109398167
2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 157459710
4-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-benzoxazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
CID 12945546

Frequently Asked Questions

What is the IUPAC name of N-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of N-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine (CID 134297386) is N-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine is CN(C)Cc1nc(Nc2nc3cc(C(F)(F)F)ccc3o2)n[nH]1.
What is the InChIKey of N-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
The InChIKey is ZYSBWAVURMSUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N6O/c1-22(2)6-10-18-11(21-20-10)19-12-17-8-5-7(13(14,15)16)3-4-9(8)23-12/h3-5H,6H2,1-2H3,(H2,17,18,19,20,21).
What are the key properties of N-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
N-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine has a molecular weight of 326.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(dimethylamino)methyl]-1H-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 134297386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).