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

C25H25N5O2 — CID 154658610

IUPAC5-benzyl-N-[4-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(C(C)(C)O)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1
InChIInChI=1S/C25H25N5O2/c1-16-9-10-19(25(2,3)32)15-20(16)18-11-12-26-21(14-18)28-24(31)23-27-22(29-30-23)13-17-7-5-4-6-8-17/h4-12,14-15,32H,13H2,1-3H3,(H,26,28,31)(H,27,29,30)
InChIKeyCNALMJANTJKJCC-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.25
Rot. Bonds6

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

5-benzyl-N-[4-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154658610) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 5-benzyl-N-[4-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[4-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID154658610
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name5-benzyl-N-[4-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(C(C)(C)O)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1
InChIInChI=1S/C25H25N5O2/c1-16-9-10-19(25(2,3)32)15-20(16)18-11-12-26-21(14-18)28-24(31)23-27-22(29-30-23)13-17-7-5-4-6-8-17/h4-12,14-15,32H,13H2,1-3H3,(H,26,28,31)(H,27,29,30)
InChIKeyCNALMJANTJKJCC-UHFFFAOYSA-N
XLogP4.25
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[4-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[4-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (CID 154658610) is 5-benzyl-N-[4-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[4-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[4-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is Cc1ccc(C(C)(C)O)cc1-c1ccnc(NC(=O)c2n[nH]c(Cc3ccccc3)n2)c1.
What is the InChIKey of 5-benzyl-N-[4-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is CNALMJANTJKJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-16-9-10-19(25(2,3)32)15-20(16)18-11-12-26-21(14-18)28-24(31)23-27-22(29-30-23)13-17-7-5-4-6-8-17/h4-12,14-15,32H,13H2,1-3H3,(H,26,28,31)(H,27,29,30).
What are the key properties of 5-benzyl-N-[4-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[4-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[4-[5-(2-hydroxypropan-2-yl)-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154658610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).