N-[3-(1H-benzimidazol-2-yl)propyl]-3-tert-butyl-6-(4-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

C27H28N6O2 — CID 71462690

IUPACN-[3-(1H-benzimidazol-2-yl)propyl]-3-tert-butyl-6-(4-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCC(C)(C)c1nnc2c(C(=O)NCCCc3nc4ccccc4[nH]3)cc(-c3ccc(O)cc3)cn12
InChIInChI=1S/C27H28N6O2/c1-27(2,3)26-32-31-24-20(15-18(16-33(24)26)17-10-12-19(34)13-11-17)25(35)28-14-6-9-23-29-21-7-4-5-8-22(21)30-23/h4-5,7-8,10-13,15-16,34H,6,9,14H2,1-3H3,(H,28,35)(H,29,30)
InChIKeyAZXSPZIXFIUEIE-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.64
Rot. Bonds6

About N-[3-(1H-benzimidazol-2-yl)propyl]-3-tert-butyl-6-(4-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

N-[3-(1H-benzimidazol-2-yl)propyl]-3-tert-butyl-6-(4-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (PubChem CID 71462690) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)propyl]-3-tert-butyl-6-(4-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)propyl]-3-tert-butyl-6-(4-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
PubChem CID71462690
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC NameN-[3-(1H-benzimidazol-2-yl)propyl]-3-tert-butyl-6-(4-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCC(C)(C)c1nnc2c(C(=O)NCCCc3nc4ccccc4[nH]3)cc(-c3ccc(O)cc3)cn12
InChIInChI=1S/C27H28N6O2/c1-27(2,3)26-32-31-24-20(15-18(16-33(24)26)17-10-12-19(34)13-11-17)25(35)28-14-6-9-23-29-21-7-4-5-8-22(21)30-23/h4-5,7-8,10-13,15-16,34H,6,9,14H2,1-3H3,(H,28,35)(H,29,30)
InChIKeyAZXSPZIXFIUEIE-UHFFFAOYSA-N
XLogP4.64
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.64
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-[3-(1H-benzimidazol-2-yl)propyl]-3-tert-butyl-6-(4-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)propyl]-3-tert-butyl-6-(4-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (CID 71462690) is N-[3-(1H-benzimidazol-2-yl)propyl]-3-tert-butyl-6-(4-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)propyl]-3-tert-butyl-6-(4-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)propyl]-3-tert-butyl-6-(4-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is CC(C)(C)c1nnc2c(C(=O)NCCCc3nc4ccccc4[nH]3)cc(-c3ccc(O)cc3)cn12.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)propyl]-3-tert-butyl-6-(4-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The InChIKey is AZXSPZIXFIUEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-27(2,3)26-32-31-24-20(15-18(16-33(24)26)17-10-12-19(34)13-11-17)25(35)28-14-6-9-23-29-21-7-4-5-8-22(21)30-23/h4-5,7-8,10-13,15-16,34H,6,9,14H2,1-3H3,(H,28,35)(H,29,30).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)propyl]-3-tert-butyl-6-(4-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
N-[3-(1H-benzimidazol-2-yl)propyl]-3-tert-butyl-6-(4-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)propyl]-3-tert-butyl-6-(4-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is sourced from PubChem (CID 71462690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).