N-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium

C22H25N4O3Re- — CID 169257289

IUPACN-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium
SMILESCOc1ccc(OC)c(-n2nnc(C(=O)Nc3c[c-]cc(C(C)(C)C)c3)c2C)c1.[Re]
InChIInChI=1S/C22H25N4O3.Re/c1-14-20(21(27)23-16-9-7-8-15(12-16)22(2,3)4)24-25-26(14)18-13-17(28-5)10-11-19(18)29-6;/h8-13H,1-6H3,(H,23,27);/q-1;
InChIKeyJNKKWZAVMVIEBF-UHFFFAOYSA-N
MW579.67 g/mol
LogP3.94
Rot. Bonds5

About N-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium

N-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium (PubChem CID 169257289) has the molecular formula C22H25N4O3Re- and a molecular weight of 579.67 g/mol. Its IUPAC name is N-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium.

Molecular Properties

Compound NameN-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium
PubChem CID169257289
Molecular FormulaC22H25N4O3Re-
Molecular Weight579.67 g/mol
Exact Mass580.15
IUPAC NameN-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium
SMILESCOc1ccc(OC)c(-n2nnc(C(=O)Nc3c[c-]cc(C(C)(C)C)c3)c2C)c1.[Re]
InChIInChI=1S/C22H25N4O3.Re/c1-14-20(21(27)23-16-9-7-8-15(12-16)22(2,3)4)24-25-26(14)18-13-17(28-5)10-11-19(18)29-6;/h8-13H,1-6H3,(H,23,27);/q-1;
InChIKeyJNKKWZAVMVIEBF-UHFFFAOYSA-N
XLogP3.94
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.67
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248314
2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid
CID 169248247
N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248000
[4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate
CID 169247962
N-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169247933
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82198687
N-[5-tert-butyl-2-(4-methylpentan-2-yloxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 177261399
N-[5-tert-butyl-2-(3-methylbutoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169247972
N-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 169248124
N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248299
N-(3-tert-butylphenyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide;ethane
CID 169248286
N-[5-tert-butyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248350

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium?
The IUPAC name of N-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium (CID 169257289) is N-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium.
What is the SMILES notation for N-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium?
The canonical SMILES for N-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium is COc1ccc(OC)c(-n2nnc(C(=O)Nc3c[c-]cc(C(C)(C)C)c3)c2C)c1.[Re].
What is the InChIKey of N-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium?
The InChIKey is JNKKWZAVMVIEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N4O3.Re/c1-14-20(21(27)23-16-9-7-8-15(12-16)22(2,3)4)24-25-26(14)18-13-17(28-5)10-11-19(18)29-6;/h8-13H,1-6H3,(H,23,27);/q-1;.
What are the key properties of N-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium?
N-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium has a molecular weight of 579.67 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium is sourced from PubChem (CID 169257289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).