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

C20H24ClN5O3 — CID 119421043

IUPACN-(2-amino-5-methoxyphenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(N)c(NC(=O)c2nnn(-c3ccc(OC(C)C)cc3)c2C)c1.Cl
InChIInChI=1S/C20H23N5O3.ClH/c1-12(2)28-15-7-5-14(6-8-15)25-13(3)19(23-24-25)20(26)22-18-11-16(27-4)9-10-17(18)21;/h5-12H,21H2,1-4H3,(H,22,26);1H
InChIKeyCXVRLXDLNTXQEP-UHFFFAOYSA-N
MW417.90 g/mol
LogP3.63
Rot. Bonds6

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

N-(2-amino-5-methoxyphenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride (PubChem CID 119421043) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is N-(2-amino-5-methoxyphenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-5-methoxyphenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
PubChem CID119421043
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC NameN-(2-amino-5-methoxyphenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(N)c(NC(=O)c2nnn(-c3ccc(OC(C)C)cc3)c2C)c1.Cl
InChIInChI=1S/C20H23N5O3.ClH/c1-12(2)28-15-7-5-14(6-8-15)25-13(3)19(23-24-25)20(26)22-18-11-16(27-4)9-10-17(18)21;/h5-12H,21H2,1-4H3,(H,22,26);1H
InChIKeyCXVRLXDLNTXQEP-UHFFFAOYSA-N
XLogP3.63
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamido-2-chlorophenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 86902978
5-methyl-N-[2-(methylamino)propyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 120831805
5-amino-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 17015721
1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 16654361
1-[4-(difluoromethoxy)phenyl]-N-(3,5-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654326
N-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 86902884
N-(4-tert-butyl-1,3-thiazol-2-yl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 86902838
1-[4-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654311
1-(4-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 112821981
N-(3-tert-butylphenyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide;ethane
CID 169248286
N-(2-amino-5-methoxyphenyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 119421474
5-amino-N-(2,5-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 17014925

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-methoxyphenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(2-amino-5-methoxyphenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride (CID 119421043) is N-(2-amino-5-methoxyphenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-amino-5-methoxyphenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(2-amino-5-methoxyphenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride is COc1ccc(N)c(NC(=O)c2nnn(-c3ccc(OC(C)C)cc3)c2C)c1.Cl.
What is the InChIKey of N-(2-amino-5-methoxyphenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride?
The InChIKey is CXVRLXDLNTXQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3.ClH/c1-12(2)28-15-7-5-14(6-8-15)25-13(3)19(23-24-25)20(26)22-18-11-16(27-4)9-10-17(18)21;/h5-12H,21H2,1-4H3,(H,22,26);1H.
What are the key properties of N-(2-amino-5-methoxyphenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride?
N-(2-amino-5-methoxyphenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride has a molecular weight of 417.90 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-methoxyphenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119421043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).