4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide

C27H28N4O2 — CID 42778395

IUPAC4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESCCc1ccc(C(=O)Nc2ccc(-n3nc(OC(C)C)nc3-c3ccccc3C)cc2)cc1
InChIInChI=1S/C27H28N4O2/c1-5-20-10-12-21(13-11-20)26(32)28-22-14-16-23(17-15-22)31-25(24-9-7-6-8-19(24)4)29-27(30-31)33-18(2)3/h6-18H,5H2,1-4H3,(H,28,32)
InChIKeyYVEQFPSZEPNYGO-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.84
Rot. Bonds7

About 4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide

4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 42778395) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
PubChem CID42778395
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
SMILESCCc1ccc(C(=O)Nc2ccc(-n3nc(OC(C)C)nc3-c3ccccc3C)cc2)cc1
InChIInChI=1S/C27H28N4O2/c1-5-20-10-12-21(13-11-20)26(32)28-22-14-16-23(17-15-22)31-25(24-9-7-6-8-19(24)4)29-27(30-31)33-18(2)3/h6-18H,5H2,1-4H3,(H,28,32)
InChIKeyYVEQFPSZEPNYGO-UHFFFAOYSA-N
XLogP5.84
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665230
2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46124548
N-[4-[3-ethoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 42775826
4-tert-butyl-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778467
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 1029250
N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
CID 1029147
2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4173586
N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylacetamide
CID 1029301
3,5-dimethoxy-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 4049573
2,6-dimethoxy-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 1029329
4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665161
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
CID 1029256

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
The IUPAC name of 4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide (CID 42778395) is 4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
The canonical SMILES for 4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide is CCc1ccc(C(=O)Nc2ccc(-n3nc(OC(C)C)nc3-c3ccccc3C)cc2)cc1.
What is the InChIKey of 4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
The InChIKey is YVEQFPSZEPNYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-5-20-10-12-21(13-11-20)26(32)28-22-14-16-23(17-15-22)31-25(24-9-7-6-8-19(24)4)29-27(30-31)33-18(2)3/h6-18H,5H2,1-4H3,(H,28,32).
What are the key properties of 4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide?
4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 440.55 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 42778395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).