4-[5-anilino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol

C26H25N5O2 — CID 135971866

IUPAC4-[5-anilino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1cc(-c2nnc(Nc3ccccc3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C26H25N5O2/c1-16(2)20-14-21(24(33)15-23(20)32)25-28-29-26(27-18-7-5-4-6-8-18)31(25)19-9-10-22-17(13-19)11-12-30(22)3/h4-16,32-33H,1-3H3,(H,27,29)
InChIKeyJSUQKARSXROANH-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.70
Rot. Bonds5

About 4-[5-anilino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol

4-[5-anilino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (PubChem CID 135971866) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[5-anilino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[5-anilino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
PubChem CID135971866
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name4-[5-anilino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1cc(-c2nnc(Nc3ccccc3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C26H25N5O2/c1-16(2)20-14-21(24(33)15-23(20)32)25-28-29-26(27-18-7-5-4-6-8-18)31(25)19-9-10-22-17(13-19)11-12-30(22)3/h4-16,32-33H,1-3H3,(H,27,29)
InChIKeyJSUQKARSXROANH-UHFFFAOYSA-N
XLogP5.70
TPSA88.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[5-anilino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol 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 4-[5-anilino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 4-[5-anilino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (CID 135971866) is 4-[5-anilino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 4-[5-anilino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 4-[5-anilino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is CC(C)c1cc(-c2nnc(Nc3ccccc3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O.
What is the InChIKey of 4-[5-anilino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The InChIKey is JSUQKARSXROANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-16(2)20-14-21(24(33)15-23(20)32)25-28-29-26(27-18-7-5-4-6-8-18)31(25)19-9-10-22-17(13-19)11-12-30(22)3/h4-16,32-33H,1-3H3,(H,27,29).
What are the key properties of 4-[5-anilino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
4-[5-anilino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol has a molecular weight of 439.52 g/mol, XLogP of 5.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-anilino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 135971866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).