5-benzyl-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

C28H31N5O3 — CID 154658728

IUPAC5-benzyl-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(OCCCC(C)(C)O)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1
InChIInChI=1S/C28H31N5O3/c1-19-10-11-22(36-15-7-13-28(2,3)35)18-23(19)21-12-14-29-24(17-21)31-27(34)26-30-25(32-33-26)16-20-8-5-4-6-9-20/h4-6,8-12,14,17-18,35H,7,13,15-16H2,1-3H3,(H,29,31,34)(H,30,32,33)
InChIKeyMMLBSGWUYVSYSY-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.95
Rot. Bonds10

About 5-benzyl-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154658728) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 5-benzyl-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID154658728
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name5-benzyl-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(OCCCC(C)(C)O)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1
InChIInChI=1S/C28H31N5O3/c1-19-10-11-22(36-15-7-13-28(2,3)35)18-23(19)21-12-14-29-24(17-21)31-27(34)26-30-25(32-33-26)16-20-8-5-4-6-9-20/h4-6,8-12,14,17-18,35H,7,13,15-16H2,1-3H3,(H,29,31,34)(H,30,32,33)
InChIKeyMMLBSGWUYVSYSY-UHFFFAOYSA-N
XLogP4.95
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-N-[4-[2-cyano-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658679
5-[(4-cyanophenyl)methyl]-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658867
5-benzyl-N-[4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658775
5-benzyl-N-[4-[5-(5-hydroxypentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154659059
5-benzyl-N-[4-(2-methyl-5-octoxyphenyl)-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658619
N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxamide
CID 154658663
5-benzyl-N-[4-[5-(3-hydroxy-3-methylbutyl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658786
5-benzyl-N-[4-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658610
5-benzyl-N-[4-[2-methyl-5-[2-(2H-pyridin-1-yl)ethoxy]phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 172726744
N-[4-[2-chloro-3-fluoro-5-(4-hydroxy-4-methylpentoxy)phenyl]-2-pyridinyl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 154659029
5-benzyl-N-[4-[5-(3-hydroxypropyl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658605
5-benzyl-N-[4-[5-(2-propan-2-yloxyethoxy)-2-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
CID 154658855

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (CID 154658728) is 5-benzyl-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is Cc1ccc(OCCCC(C)(C)O)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1.
What is the InChIKey of 5-benzyl-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is MMLBSGWUYVSYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-19-10-11-22(36-15-7-13-28(2,3)35)18-23(19)21-12-14-29-24(17-21)31-27(34)26-30-25(32-33-26)16-20-8-5-4-6-9-20/h4-6,8-12,14,17-18,35H,7,13,15-16H2,1-3H3,(H,29,31,34)(H,30,32,33).
What are the key properties of 5-benzyl-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154658728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).