N-(3,4-dimethylphenyl)-1-[3-(3,4,5-trimethoxyanilino)propyl]-1,2,4-triazole-3-carboxamide

C23H29N5O4 — CID 45281070

IUPACN-(3,4-dimethylphenyl)-1-[3-(3,4,5-trimethoxyanilino)propyl]-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(NCCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc(OC)c1OC
InChIInChI=1S/C23H29N5O4/c1-15-7-8-17(11-16(15)2)26-23(29)22-25-14-28(27-22)10-6-9-24-18-12-19(30-3)21(32-5)20(13-18)31-4/h7-8,11-14,24H,6,9-10H2,1-5H3,(H,26,29)
InChIKeyZGNNKSSMASPRJP-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.68
Rot. Bonds10

About N-(3,4-dimethylphenyl)-1-[3-(3,4,5-trimethoxyanilino)propyl]-1,2,4-triazole-3-carboxamide

N-(3,4-dimethylphenyl)-1-[3-(3,4,5-trimethoxyanilino)propyl]-1,2,4-triazole-3-carboxamide (PubChem CID 45281070) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[3-(3,4,5-trimethoxyanilino)propyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[3-(3,4,5-trimethoxyanilino)propyl]-1,2,4-triazole-3-carboxamide
PubChem CID45281070
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC NameN-(3,4-dimethylphenyl)-1-[3-(3,4,5-trimethoxyanilino)propyl]-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(NCCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc(OC)c1OC
InChIInChI=1S/C23H29N5O4/c1-15-7-8-17(11-16(15)2)26-23(29)22-25-14-28(27-22)10-6-9-24-18-12-19(30-3)21(32-5)20(13-18)31-4/h7-8,11-14,24H,6,9-10H2,1-5H3,(H,26,29)
InChIKeyZGNNKSSMASPRJP-UHFFFAOYSA-N
XLogP3.68
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-[3-(3,4,5-trimethoxyanilino)propyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[3-(3,4,5-trimethoxyanilino)propyl]-1,2,4-triazole-3-carboxamide (CID 45281070) is N-(3,4-dimethylphenyl)-1-[3-(3,4,5-trimethoxyanilino)propyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[3-(3,4,5-trimethoxyanilino)propyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[3-(3,4,5-trimethoxyanilino)propyl]-1,2,4-triazole-3-carboxamide is COc1cc(NCCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc(OC)c1OC.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[3-(3,4,5-trimethoxyanilino)propyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is ZGNNKSSMASPRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-15-7-8-17(11-16(15)2)26-23(29)22-25-14-28(27-22)10-6-9-24-18-12-19(30-3)21(32-5)20(13-18)31-4/h7-8,11-14,24H,6,9-10H2,1-5H3,(H,26,29).
What are the key properties of N-(3,4-dimethylphenyl)-1-[3-(3,4,5-trimethoxyanilino)propyl]-1,2,4-triazole-3-carboxamide?
N-(3,4-dimethylphenyl)-1-[3-(3,4,5-trimethoxyanilino)propyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-[3-(3,4,5-trimethoxyanilino)propyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 45281070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).