(2S)-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide

C26H26N4O2 — CID 1026845

IUPAC(2S)-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)Nc1ccc(-n2nc(OC)nc2-c2ccc(C)cc2)cc1)c1ccccc1
InChIInChI=1S/C26H26N4O2/c1-4-23(19-8-6-5-7-9-19)25(31)27-21-14-16-22(17-15-21)30-24(28-26(29-30)32-3)20-12-10-18(2)11-13-20/h5-17,23H,4H2,1-3H3,(H,27,31)/t23-/m0/s1
InChIKeyKOVIEAGEFKRXHU-QHCPKHFHSA-N
MW426.52 g/mol
LogP5.38
Rot. Bonds7

About (2S)-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide

(2S)-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide (PubChem CID 1026845) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2S)-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
PubChem CID1026845
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name(2S)-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)Nc1ccc(-n2nc(OC)nc2-c2ccc(C)cc2)cc1)c1ccccc1
InChIInChI=1S/C26H26N4O2/c1-4-23(19-8-6-5-7-9-19)25(31)27-21-14-16-22(17-15-21)30-24(28-26(29-30)32-3)20-12-10-18(2)11-13-20/h5-17,23H,4H2,1-3H3,(H,27,31)/t23-/m0/s1
InChIKeyKOVIEAGEFKRXHU-QHCPKHFHSA-N
XLogP5.38
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide with MolForge

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Related Compounds

N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
CID 42777246
(2R)-N-(4-methylphenyl)-2-phenylbutanamide
CID 835806
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
CID 4061544
N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 1026844
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide
CID 1029219
N,2-bis(4-methylphenyl)butanamide
CID 2750915
ethyl 1-(4-methylphenyl)-6-oxo-4-(2-phenylbutanoylamino)pyridazine-3-carboxylate
CID 16839487
N-[4-[5-(4-butylphenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide
CID 70921071
(2S)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-phenylbutanamide
CID 7366669
3-cyclopentyl-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 1026826
N-(4-hydroxyphenyl)-2-phenylbutanamide
CID 17708
N-[4-[4-(2-amino-2-oxoethyl)-5-oxotetrazol-1-yl]phenyl]-2-phenylbutanamide
CID 71791101

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide?
The IUPAC name of (2S)-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide (CID 1026845) is (2S)-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide is CC[C@H](C(=O)Nc1ccc(-n2nc(OC)nc2-c2ccc(C)cc2)cc1)c1ccccc1.
What is the InChIKey of (2S)-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide?
The InChIKey is KOVIEAGEFKRXHU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-4-23(19-8-6-5-7-9-19)25(31)27-21-14-16-22(17-15-21)30-24(28-26(29-30)32-3)20-12-10-18(2)11-13-20/h5-17,23H,4H2,1-3H3,(H,27,31)/t23-/m0/s1.
What are the key properties of (2S)-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide?
(2S)-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide has a molecular weight of 426.52 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide is sourced from PubChem (CID 1026845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).