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

C24H28N4O2 — CID 1029322

IUPACN-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
SMILESCc1ccccc1-c1nc(OCC(C)C)nn1-c1ccc(NC(=O)C2CCC2)cc1
InChIInChI=1S/C24H28N4O2/c1-16(2)15-30-24-26-22(21-10-5-4-7-17(21)3)28(27-24)20-13-11-19(12-14-20)25-23(29)18-8-6-9-18/h4-5,7,10-14,16,18H,6,8-9,15H2,1-3H3,(H,25,29)
InChIKeyBCRMHIYFZOMBQE-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.02
Rot. Bonds7

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

N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide (PubChem CID 1029322) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
PubChem CID1029322
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC NameN-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
SMILESCc1ccccc1-c1nc(OCC(C)C)nn1-c1ccc(NC(=O)C2CCC2)cc1
InChIInChI=1S/C24H28N4O2/c1-16(2)15-30-24-26-22(21-10-5-4-7-17(21)3)28(27-24)20-13-11-19(12-14-20)25-23(29)18-8-6-9-18/h4-5,7,10-14,16,18H,6,8-9,15H2,1-3H3,(H,25,29)
InChIKeyBCRMHIYFZOMBQE-UHFFFAOYSA-N
XLogP5.02
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
CID 1029147
(2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 1029331
N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylacetamide
CID 1029301
4-tert-butyl-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778467
2,6-dimethoxy-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 1029329
N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide
CID 42777454
N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide
CID 1026750
2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4173586
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-2-phenylbutanamide
CID 4061544
2-chloro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 4073327
N-[4-[5-(2-fluorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 1026902
(2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729510

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide (CID 1029322) is N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide is Cc1ccccc1-c1nc(OCC(C)C)nn1-c1ccc(NC(=O)C2CCC2)cc1.
What is the InChIKey of N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide?
The InChIKey is BCRMHIYFZOMBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-16(2)15-30-24-26-22(21-10-5-4-7-17(21)3)28(27-24)20-13-11-19(12-14-20)25-23(29)18-8-6-9-18/h4-5,7,10-14,16,18H,6,8-9,15H2,1-3H3,(H,25,29).
What are the key properties of N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide?
N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide has a molecular weight of 404.51 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 1029322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).