3-[3-ethyl-5-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide

C27H29N5O2 — CID 141473905

IUPAC3-[3-ethyl-5-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
SMILESCCc1nc(-c2ccc(OC)nc2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1
InChIInChI=1S/C27H29N5O2/c1-3-24-30-26(22-15-16-25(34-2)29-19-22)32(31-24)23-14-9-13-21(18-23)27(33)28-17-8-7-12-20-10-5-4-6-11-20/h4-6,9-11,13-16,18-19H,3,7-8,12,17H2,1-2H3,(H,28,33)
InChIKeyCMGCBHQELQWOLW-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.65
Rot. Bonds10

About 3-[3-ethyl-5-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide

3-[3-ethyl-5-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide (PubChem CID 141473905) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[3-ethyl-5-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name3-[3-ethyl-5-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
PubChem CID141473905
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name3-[3-ethyl-5-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
SMILESCCc1nc(-c2ccc(OC)nc2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1
InChIInChI=1S/C27H29N5O2/c1-3-24-30-26(22-15-16-25(34-2)29-19-22)32(31-24)23-14-9-13-21(18-23)27(33)28-17-8-7-12-20-10-5-4-6-11-20/h4-6,9-11,13-16,18-19H,3,7-8,12,17H2,1-2H3,(H,28,33)
InChIKeyCMGCBHQELQWOLW-UHFFFAOYSA-N
XLogP4.65
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-5-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The IUPAC name of 3-[3-ethyl-5-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide (CID 141473905) is 3-[3-ethyl-5-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 3-[3-ethyl-5-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 3-[3-ethyl-5-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide is CCc1nc(-c2ccc(OC)nc2)n(-c2cccc(C(=O)NCCCCc3ccccc3)c2)n1.
What is the InChIKey of 3-[3-ethyl-5-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
The InChIKey is CMGCBHQELQWOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-3-24-30-26(22-15-16-25(34-2)29-19-22)32(31-24)23-14-9-13-21(18-23)27(33)28-17-8-7-12-20-10-5-4-6-11-20/h4-6,9-11,13-16,18-19H,3,7-8,12,17H2,1-2H3,(H,28,33).
What are the key properties of 3-[3-ethyl-5-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide?
3-[3-ethyl-5-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide has a molecular weight of 455.56 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-5-(6-methoxy-3-pyridinyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 141473905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).