4,4,4-trifluoro-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]butanamide

C15H17F3N4O — CID 118775336

IUPAC4,4,4-trifluoro-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]butanamide
SMILESO=C(CCC(F)(F)F)NCc1nncn1CCc1ccccc1
InChIInChI=1S/C15H17F3N4O/c16-15(17,18)8-6-14(23)19-10-13-21-20-11-22(13)9-7-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,19,23)
InChIKeyYLWKCKBVUNTEJR-UHFFFAOYSA-N
MW326.32 g/mol
LogP2.48
Rot. Bonds7

About 4,4,4-trifluoro-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]butanamide

4,4,4-trifluoro-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]butanamide (PubChem CID 118775336) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]butanamide
PubChem CID118775336
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name4,4,4-trifluoro-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]butanamide
SMILESO=C(CCC(F)(F)F)NCc1nncn1CCc1ccccc1
InChIInChI=1S/C15H17F3N4O/c16-15(17,18)8-6-14(23)19-10-13-21-20-11-22(13)9-7-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,19,23)
InChIKeyYLWKCKBVUNTEJR-UHFFFAOYSA-N
XLogP2.48
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-phenyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]oxamide
CID 91767891
(2S)-2-amino-3-hydroxy-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 118772148
1-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]indazole-3-carboxamide
CID 131924675
2-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 99974084
3,4-bis(2-phenylethyl)-1,2,4-triazole
CID 141167257
N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]oxolane-3-carboxamide
CID 118780297
(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide
CID 106302587
(1S,3R,4R)-3-amino-4-hydroxy-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 155938046
(3S)-1-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidine-3-carboxamide
CID 124679845
(3S)-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95716256
N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 72856089
(3S)-1-ethyl-3-methyl-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]piperidine-3-carboxamide
CID 97195270

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]butanamide (CID 118775336) is 4,4,4-trifluoro-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]butanamide is O=C(CCC(F)(F)F)NCc1nncn1CCc1ccccc1.
What is the InChIKey of 4,4,4-trifluoro-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]butanamide?
The InChIKey is YLWKCKBVUNTEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O/c16-15(17,18)8-6-14(23)19-10-13-21-20-11-22(13)9-7-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,19,23).
What are the key properties of 4,4,4-trifluoro-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]butanamide?
4,4,4-trifluoro-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]butanamide has a molecular weight of 326.32 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]butanamide is sourced from PubChem (CID 118775336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).