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

C27H28N4O2 — CID 4061544

IUPACN-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
SMILESCCOc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)C(CC)c3ccccc3)cc2)n1
InChIInChI=1S/C27H28N4O2/c1-4-23(20-12-7-6-8-13-20)26(32)28-21-15-17-22(18-16-21)31-25(29-27(30-31)33-5-2)24-14-10-9-11-19(24)3/h6-18,23H,4-5H2,1-3H3,(H,28,32)
InChIKeyYXBUOUFHDFTHDD-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.77
Rot. Bonds8

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

N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide (PubChem CID 4061544) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
PubChem CID4061544
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC NameN-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
SMILESCCOc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)C(CC)c3ccccc3)cc2)n1
InChIInChI=1S/C27H28N4O2/c1-4-23(20-12-7-6-8-13-20)26(32)28-21-15-17-22(18-16-21)31-25(29-27(30-31)33-5-2)24-14-10-9-11-19(24)3/h6-18,23H,4-5H2,1-3H3,(H,28,32)
InChIKeyYXBUOUFHDFTHDD-UHFFFAOYSA-N
XLogP5.77
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[4-[3-methoxy-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
CID 1026845
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 1029250
(2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 1029331
2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4173586
N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
CID 42777246
N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylacetamide
CID 1029301
1-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]anilino]-3-phenylpropan-2-ol
CID 46014100
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
CID 1029256
N-[4-[3-methoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylacetamide
CID 1029164
N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide
CID 4565410
N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
CID 1029322
4-tert-butyl-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778467

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide?
The IUPAC name of N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide (CID 4061544) is N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide.
What is the SMILES notation for N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide?
The canonical SMILES for N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide is CCOc1nc(-c2ccccc2C)n(-c2ccc(NC(=O)C(CC)c3ccccc3)cc2)n1.
What is the InChIKey of N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide?
The InChIKey is YXBUOUFHDFTHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-4-23(20-12-7-6-8-13-20)26(32)28-21-15-17-22(18-16-21)31-25(29-27(30-31)33-5-2)24-14-10-9-11-19(24)3/h6-18,23H,4-5H2,1-3H3,(H,28,32).
What are the key properties of N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide?
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide has a molecular weight of 440.55 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide is sourced from PubChem (CID 4061544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).