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

C25H33N5O3 — CID 154658663

IUPACN-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(OCCCC(C)(C)O)cc1-c1ccnc(NC(=O)c2n[nH]c(CC(C)C)n2)c1
InChIInChI=1S/C25H33N5O3/c1-16(2)13-22-27-23(30-29-22)24(31)28-21-14-18(9-11-26-21)20-15-19(8-7-17(20)3)33-12-6-10-25(4,5)32/h7-9,11,14-16,32H,6,10,12-13H2,1-5H3,(H,26,28,31)(H,27,29,30)
InChIKeyZDOVYSBBINQQGP-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.56
Rot. Bonds10

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

N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154658663) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID154658663
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC NameN-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(OCCCC(C)(C)O)cc1-c1ccnc(NC(=O)c2n[nH]c(CC(C)C)n2)c1
InChIInChI=1S/C25H33N5O3/c1-16(2)13-22-27-23(30-29-22)24(31)28-21-14-18(9-11-26-21)20-15-19(8-7-17(20)3)33-12-6-10-25(4,5)32/h7-9,11,14-16,32H,6,10,12-13H2,1-5H3,(H,26,28,31)(H,27,29,30)
InChIKeyZDOVYSBBINQQGP-UHFFFAOYSA-N
XLogP4.56
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxamide (CID 154658663) is N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxamide is Cc1ccc(OCCCC(C)(C)O)cc1-c1ccnc(NC(=O)c2n[nH]c(CC(C)C)n2)c1.
What is the InChIKey of N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is ZDOVYSBBINQQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-16(2)13-22-27-23(30-29-22)24(31)28-21-14-18(9-11-26-21)20-15-19(8-7-17(20)3)33-12-6-10-25(4,5)32/h7-9,11,14-16,32H,6,10,12-13H2,1-5H3,(H,26,28,31)(H,27,29,30).
What are the key properties of N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxamide?
N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]-2-pyridinyl]-5-(2-methylpropyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154658663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).