N-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide

C24H31N5O3 — CID 86902884

IUPACN-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(OCCCN(C)C)cc2)nnn1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H31N5O3/c1-17(2)32-22-13-9-20(10-14-22)29-18(3)23(26-27-29)24(30)25-19-7-11-21(12-8-19)31-16-6-15-28(4)5/h7-14,17H,6,15-16H2,1-5H3,(H,25,30)
InChIKeyPWAQUHGKDVFSDI-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.95
Rot. Bonds10

About N-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide

N-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide (PubChem CID 86902884) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
PubChem CID86902884
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC NameN-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(OCCCN(C)C)cc2)nnn1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H31N5O3/c1-17(2)32-22-13-9-20(10-14-22)29-18(3)23(26-27-29)24(30)25-19-7-11-21(12-8-19)31-16-6-15-28(4)5/h7-14,17H,6,15-16H2,1-5H3,(H,25,30)
InChIKeyPWAQUHGKDVFSDI-UHFFFAOYSA-N
XLogP3.95
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-phenyl-1-(4-propoxyphenyl)triazole-4-carboxamide
CID 17014853
1-(4-bromophenyl)-N-(4-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 2150357
1-[4-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654311
5-methyl-N-[2-(methylamino)propyl]-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 120831805
N-(4-acetamido-2-chlorophenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 86902978
1-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 16654361
N-(2-amino-5-methoxyphenyl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide;hydrochloride
CID 119421043
1-[4-(difluoromethoxy)phenyl]-N-(3,5-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654326
N-(4-tert-butyl-1,3-thiazol-2-yl)-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide
CID 86902838
N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 55598581
N-(4-fluorophenyl)-5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxamide
CID 9151696
N-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150259

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide?
The IUPAC name of N-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide (CID 86902884) is N-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(OCCCN(C)C)cc2)nnn1-c1ccc(OC(C)C)cc1.
What is the InChIKey of N-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide?
The InChIKey is PWAQUHGKDVFSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-17(2)32-22-13-9-20(10-14-22)29-18(3)23(26-27-29)24(30)25-19-7-11-21(12-8-19)31-16-6-15-28(4)5/h7-14,17H,6,15-16H2,1-5H3,(H,25,30).
What are the key properties of N-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide?
N-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)propoxy]phenyl]-5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 86902884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).