5-benzyl-N-[4-[5-(2-propan-2-yloxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

C27H26F3N5O3 — CID 154658855

IUPAC5-benzyl-N-[4-[5-(2-propan-2-yloxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)OCCOc1ccc(C(F)(F)F)c(-c2ccnc(NC(=O)c3n[nH]c(Cc4ccccc4)n3)c2)c1
InChIInChI=1S/C27H26F3N5O3/c1-17(2)37-12-13-38-20-8-9-22(27(28,29)30)21(16-20)19-10-11-31-23(15-19)33-26(36)25-32-24(34-35-25)14-18-6-4-3-5-7-18/h3-11,15-17H,12-14H2,1-2H3,(H,31,33,36)(H,32,34,35)
InChIKeySCUYMWQYEKFKGS-UHFFFAOYSA-N
MW525.53 g/mol
LogP5.53
Rot. Bonds10

About 5-benzyl-N-[4-[5-(2-propan-2-yloxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[4-[5-(2-propan-2-yloxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154658855) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is 5-benzyl-N-[4-[5-(2-propan-2-yloxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[4-[5-(2-propan-2-yloxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID154658855
Molecular FormulaC27H26F3N5O3
Molecular Weight525.53 g/mol
Exact Mass525.20
IUPAC Name5-benzyl-N-[4-[5-(2-propan-2-yloxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)OCCOc1ccc(C(F)(F)F)c(-c2ccnc(NC(=O)c3n[nH]c(Cc4ccccc4)n3)c2)c1
InChIInChI=1S/C27H26F3N5O3/c1-17(2)37-12-13-38-20-8-9-22(27(28,29)30)21(16-20)19-10-11-31-23(15-19)33-26(36)25-32-24(34-35-25)14-18-6-4-3-5-7-18/h3-11,15-17H,12-14H2,1-2H3,(H,31,33,36)(H,32,34,35)
InChIKeySCUYMWQYEKFKGS-UHFFFAOYSA-N
XLogP5.53
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-benzyl-N-[4-[5-(2-propan-2-yloxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[4-[5-(2-propan-2-yloxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[4-[5-(2-propan-2-yloxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (CID 154658855) is 5-benzyl-N-[4-[5-(2-propan-2-yloxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[4-[5-(2-propan-2-yloxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[4-[5-(2-propan-2-yloxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is CC(C)OCCOc1ccc(C(F)(F)F)c(-c2ccnc(NC(=O)c3n[nH]c(Cc4ccccc4)n3)c2)c1.
What is the InChIKey of 5-benzyl-N-[4-[5-(2-propan-2-yloxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is SCUYMWQYEKFKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c1-17(2)37-12-13-38-20-8-9-22(27(28,29)30)21(16-20)19-10-11-31-23(15-19)33-26(36)25-32-24(34-35-25)14-18-6-4-3-5-7-18/h3-11,15-17H,12-14H2,1-2H3,(H,31,33,36)(H,32,34,35).
What are the key properties of 5-benzyl-N-[4-[5-(2-propan-2-yloxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[4-[5-(2-propan-2-yloxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 525.53 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[4-[5-(2-propan-2-yloxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154658855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).