1-[5-[benzyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol

C25H31N7O2 — CID 86291494

IUPAC1-[5-[benzyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cc(Nc2nc(N(C)Cc3ccccc3)n(CC(C)(C)O)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H31N7O2/c1-18-14-31(17-26-18)21-12-11-20(13-22(21)34-5)27-23-28-24(32(29-23)16-25(2,3)33)30(4)15-19-9-7-6-8-10-19/h6-14,17,33H,15-16H2,1-5H3,(H,27,29)
InChIKeyNHZUFKARRCRYCX-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.93
Rot. Bonds9

About 1-[5-[benzyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol

1-[5-[benzyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol (PubChem CID 86291494) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-[5-[benzyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[5-[benzyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol
PubChem CID86291494
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name1-[5-[benzyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cc(Nc2nc(N(C)Cc3ccccc3)n(CC(C)(C)O)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H31N7O2/c1-18-14-31(17-26-18)21-12-11-20(13-22(21)34-5)27-23-28-24(32(29-23)16-25(2,3)33)30(4)15-19-9-7-6-8-10-19/h6-14,17,33H,15-16H2,1-5H3,(H,27,29)
InChIKeyNHZUFKARRCRYCX-UHFFFAOYSA-N
XLogP3.93
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[5-[benzyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[benzyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[5-[benzyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol (CID 86291494) is 1-[5-[benzyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[5-[benzyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[5-[benzyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol is COc1cc(Nc2nc(N(C)Cc3ccccc3)n(CC(C)(C)O)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-[5-[benzyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is NHZUFKARRCRYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-18-14-31(17-26-18)21-12-11-20(13-22(21)34-5)27-23-28-24(32(29-23)16-25(2,3)33)30(4)15-19-9-7-6-8-10-19/h6-14,17,33H,15-16H2,1-5H3,(H,27,29).
What are the key properties of 1-[5-[benzyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol?
1-[5-[benzyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 461.57 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[benzyl(methyl)amino]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-1,2,4-triazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 86291494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).