N-(3-imidazol-1-ylpropyl)-1-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide

C24H26N6O — CID 42881037

IUPACN-(3-imidazol-1-ylpropyl)-1-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(-n2nc(C(=O)NCCCn3ccnc3)nc2CCc2ccccc2)c1
InChIInChI=1S/C24H26N6O/c1-19-7-5-10-21(17-19)30-22(12-11-20-8-3-2-4-9-20)27-23(28-30)24(31)26-13-6-15-29-16-14-25-18-29/h2-5,7-10,14,16-18H,6,11-13,15H2,1H3,(H,26,31)
InChIKeyAXTYEDZFYJYOQW-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.38
Rot. Bonds9

About N-(3-imidazol-1-ylpropyl)-1-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide

N-(3-imidazol-1-ylpropyl)-1-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 42881037) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-1-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-1-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide
PubChem CID42881037
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC NameN-(3-imidazol-1-ylpropyl)-1-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(-n2nc(C(=O)NCCCn3ccnc3)nc2CCc2ccccc2)c1
InChIInChI=1S/C24H26N6O/c1-19-7-5-10-21(17-19)30-22(12-11-20-8-3-2-4-9-20)27-23(28-30)24(31)26-13-6-15-29-16-14-25-18-29/h2-5,7-10,14,16-18H,6,11-13,15H2,1H3,(H,26,31)
InChIKeyAXTYEDZFYJYOQW-UHFFFAOYSA-N
XLogP3.38
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-(3-methylphenyl)-N,5-bis(2-phenylethyl)-1,2,4-triazole-3-carboxamide
CID 42693124
N-(5-imidazol-1-ylpentyl)-3-methylbenzamide
CID 110441440
5-benzyl-1-phenyl-N-(3-phenylpropyl)-1,2,4-triazole-3-carboxamide
CID 42692840
N-(3-imidazol-1-ylpropyl)-N'-(3-methylphenyl)oxamide
CID 2890255
1-(3-methylphenyl)-5-phenyl-N-propyl-1,2,4-triazole-3-carboxamide
CID 50745472
1-(3-imidazol-1-ylpropyl)-3-(2-phenylethyl)thiourea
CID 4832222
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135289
N-(3-imidazol-1-ylpropyl)-3-(1,2,4-triazol-4-yl)benzamide
CID 77097246
3-(chloromethyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 43333555
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135288
3-benzamido-N-(3-imidazol-1-ylpropyl)benzamide
CID 4144744
N-(3-imidazol-1-ylpropyl)-2-(3-methylphenoxy)propanamide
CID 21367526

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-1-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-1-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide (CID 42881037) is N-(3-imidazol-1-ylpropyl)-1-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-1-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-1-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide is Cc1cccc(-n2nc(C(=O)NCCCn3ccnc3)nc2CCc2ccccc2)c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-1-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is AXTYEDZFYJYOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-19-7-5-10-21(17-19)30-22(12-11-20-8-3-2-4-9-20)27-23(28-30)24(31)26-13-6-15-29-16-14-25-18-29/h2-5,7-10,14,16-18H,6,11-13,15H2,1H3,(H,26,31).
What are the key properties of N-(3-imidazol-1-ylpropyl)-1-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide?
N-(3-imidazol-1-ylpropyl)-1-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-1-(3-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42881037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).