N-methyl-N-(oxolan-2-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid

C18H23F3N4O3 — CID 154892055

IUPACN-methyl-N-(oxolan-2-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCN(CCc1nc(-c2ccccc2)n[nH]1)CC1CCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O.C2HF3O2/c1-20(12-14-8-5-11-21-14)10-9-15-17-16(19-18-15)13-6-3-2-4-7-13;3-2(4,5)1(6)7/h2-4,6-7,14H,5,8-12H2,1H3,(H,17,18,19);(H,6,7)
InChIKeyWOUJTQBMCKDLQC-UHFFFAOYSA-N
MW400.40 g/mol
LogP2.76
Rot. Bonds6

About N-methyl-N-(oxolan-2-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid

N-methyl-N-(oxolan-2-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 154892055) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is N-methyl-N-(oxolan-2-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-N-(oxolan-2-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid
PubChem CID154892055
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC NameN-methyl-N-(oxolan-2-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCN(CCc1nc(-c2ccccc2)n[nH]1)CC1CCCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N4O.C2HF3O2/c1-20(12-14-8-5-11-21-14)10-9-15-17-16(19-18-15)13-6-3-2-4-7-13;3-2(4,5)1(6)7/h2-4,6-7,14H,5,8-12H2,1H3,(H,17,18,19);(H,6,7)
InChIKeyWOUJTQBMCKDLQC-UHFFFAOYSA-N
XLogP2.76
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Fluorophenyl)-N~11~-(tetrahydro-2-furanylmethyl)-5,6,7,8,9,10,12,13-octahydro-11H-[1,2,4]triazolo[4,3-A][1,5]diazacycloundecine-11-carboxamide
CID 110201180
2-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate
CID 99711596
tert-butyl-[(1S)-1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamic acid
CID 67441319
tert-butyl-[1-[3-(2,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]-2-methoxy-2-methylpropyl]carbamic acid
CID 67441321
3-phenyl-5-pyrrolidin-3-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid
CID 175723069
1,1,1-trifluoro-3-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol
CID 121585635
(2S)-1,1,1-trifluoro-3-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol
CID 129380528
(2S)-1,1,1-trifluoro-3-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol
CID 129380529
(2R)-1,1,1-trifluoro-3-[(3R)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol
CID 129429077
(2R)-1,1,1-trifluoro-3-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-2-ol
CID 129429078
5-[(2S,3S)-3-(methoxymethyl)oxolan-2-yl]-3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 137929309
1-(2-ethoxyethyl)-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 154850734

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(oxolan-2-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-N-(oxolan-2-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid (CID 154892055) is N-methyl-N-(oxolan-2-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-N-(oxolan-2-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-N-(oxolan-2-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid is CN(CCc1nc(-c2ccccc2)n[nH]1)CC1CCCO1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-(oxolan-2-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is WOUJTQBMCKDLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.C2HF3O2/c1-20(12-14-8-5-11-21-14)10-9-15-17-16(19-18-15)13-6-3-2-4-7-13;3-2(4,5)1(6)7/h2-4,6-7,14H,5,8-12H2,1H3,(H,17,18,19);(H,6,7).
What are the key properties of N-methyl-N-(oxolan-2-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid?
N-methyl-N-(oxolan-2-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 400.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(oxolan-2-ylmethyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154892055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).