N-(3-amino-4-methoxyphenyl)-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide;hydrochloride

C20H24ClN5O2 — CID 119419307

IUPACN-(3-amino-4-methoxyphenyl)-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide;hydrochloride
SMILESCOc1ccc(NC(=O)c2nc(C)n(-c3ccccc3C(C)C)n2)cc1N.Cl
InChIInChI=1S/C20H23N5O2.ClH/c1-12(2)15-7-5-6-8-17(15)25-13(3)22-19(24-25)20(26)23-14-9-10-18(27-4)16(21)11-14;/h5-12H,21H2,1-4H3,(H,23,26);1H
InChIKeyNJXHUBREQUPAAP-UHFFFAOYSA-N
MW401.90 g/mol
LogP3.96
Rot. Bonds5

About N-(3-amino-4-methoxyphenyl)-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide;hydrochloride

N-(3-amino-4-methoxyphenyl)-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide;hydrochloride (PubChem CID 119419307) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is N-(3-amino-4-methoxyphenyl)-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-4-methoxyphenyl)-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide;hydrochloride
PubChem CID119419307
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC NameN-(3-amino-4-methoxyphenyl)-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide;hydrochloride
SMILESCOc1ccc(NC(=O)c2nc(C)n(-c3ccccc3C(C)C)n2)cc1N.Cl
InChIInChI=1S/C20H23N5O2.ClH/c1-12(2)15-7-5-6-8-17(15)25-13(3)22-19(24-25)20(26)23-14-9-10-18(27-4)16(21)11-14;/h5-12H,21H2,1-4H3,(H,23,26);1H
InChIKeyNJXHUBREQUPAAP-UHFFFAOYSA-N
XLogP3.96
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methoxyphenyl)-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide;hydrochloride?
The IUPAC name of N-(3-amino-4-methoxyphenyl)-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide;hydrochloride (CID 119419307) is N-(3-amino-4-methoxyphenyl)-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-amino-4-methoxyphenyl)-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-(3-amino-4-methoxyphenyl)-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide;hydrochloride is COc1ccc(NC(=O)c2nc(C)n(-c3ccccc3C(C)C)n2)cc1N.Cl.
What is the InChIKey of N-(3-amino-4-methoxyphenyl)-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide;hydrochloride?
The InChIKey is NJXHUBREQUPAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2.ClH/c1-12(2)15-7-5-6-8-17(15)25-13(3)22-19(24-25)20(26)23-14-9-10-18(27-4)16(21)11-14;/h5-12H,21H2,1-4H3,(H,23,26);1H.
What are the key properties of N-(3-amino-4-methoxyphenyl)-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide;hydrochloride?
N-(3-amino-4-methoxyphenyl)-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide;hydrochloride has a molecular weight of 401.90 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methoxyphenyl)-5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119419307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).