N-[4-(2,4-dimethylphenoxy)butyl]-3-(4-methylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide

C24H27N5O2 — CID 20749688

IUPACN-[4-(2,4-dimethylphenoxy)butyl]-3-(4-methylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
SMILESCc1ccc(-c2nnc3cc(C(=O)NCCCCOc4ccc(C)cc4C)[nH]n23)cc1
InChIInChI=1S/C24H27N5O2/c1-16-6-9-19(10-7-16)23-27-26-22-15-20(28-29(22)23)24(30)25-12-4-5-13-31-21-11-8-17(2)14-18(21)3/h6-11,14-15,28H,4-5,12-13H2,1-3H3,(H,25,30)
InChIKeyOBBCCMQCENHZND-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.24
Rot. Bonds8

About N-[4-(2,4-dimethylphenoxy)butyl]-3-(4-methylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide

N-[4-(2,4-dimethylphenoxy)butyl]-3-(4-methylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide (PubChem CID 20749688) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[4-(2,4-dimethylphenoxy)butyl]-3-(4-methylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide.

Molecular Properties

Compound NameN-[4-(2,4-dimethylphenoxy)butyl]-3-(4-methylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
PubChem CID20749688
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC NameN-[4-(2,4-dimethylphenoxy)butyl]-3-(4-methylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
SMILESCc1ccc(-c2nnc3cc(C(=O)NCCCCOc4ccc(C)cc4C)[nH]n23)cc1
InChIInChI=1S/C24H27N5O2/c1-16-6-9-19(10-7-16)23-27-26-22-15-20(28-29(22)23)24(30)25-12-4-5-13-31-21-11-8-17(2)14-18(21)3/h6-11,14-15,28H,4-5,12-13H2,1-3H3,(H,25,30)
InChIKeyOBBCCMQCENHZND-UHFFFAOYSA-N
XLogP4.24
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dimethylphenoxy)butyl]-3-(4-methylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
The IUPAC name of N-[4-(2,4-dimethylphenoxy)butyl]-3-(4-methylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide (CID 20749688) is N-[4-(2,4-dimethylphenoxy)butyl]-3-(4-methylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide.
What is the SMILES notation for N-[4-(2,4-dimethylphenoxy)butyl]-3-(4-methylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
The canonical SMILES for N-[4-(2,4-dimethylphenoxy)butyl]-3-(4-methylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide is Cc1ccc(-c2nnc3cc(C(=O)NCCCCOc4ccc(C)cc4C)[nH]n23)cc1.
What is the InChIKey of N-[4-(2,4-dimethylphenoxy)butyl]-3-(4-methylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
The InChIKey is OBBCCMQCENHZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-16-6-9-19(10-7-16)23-27-26-22-15-20(28-29(22)23)24(30)25-12-4-5-13-31-21-11-8-17(2)14-18(21)3/h6-11,14-15,28H,4-5,12-13H2,1-3H3,(H,25,30).
What are the key properties of N-[4-(2,4-dimethylphenoxy)butyl]-3-(4-methylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide?
N-[4-(2,4-dimethylphenoxy)butyl]-3-(4-methylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dimethylphenoxy)butyl]-3-(4-methylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide is sourced from PubChem (CID 20749688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).