4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride

C27H28ClN5O2S — CID 173052265

About 4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride

4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride (PubChem CID 173052265) has the molecular formula C27H28ClN5O2S and a molecular weight of 522.07 g/mol. Its IUPAC name is 4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride.

Molecular Properties

• Compound Name: 4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride
• PubChem CID: 173052265
• Molecular Formula: C27H28ClN5O2S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.17
• IUPAC Name: 4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride
• SMILES: CC(C)c1cc(-c2nnc(SCc3ccccc3N)n2-c2ccc3c(ccn3C)c2)c(O)cc1O.Cl
• InChI: InChI=1S/C27H27N5O2S.ClH/c1-16(2)20-13-21(25(34)14-24(20)33)26-29-30-27(35-15-18-6-4-5-7-22(18)28)32(26)19-8-9-23-17(12-19)10-11-31(23)3;/h4-14,16,33-34H,15,28H2,1-3H3;1H
• InChIKey: SXBZPHPNLVCRQA-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 102.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride?

The IUPAC name of 4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride (CID 173052265) is 4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride.

What is the SMILES notation for 4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride?

The canonical SMILES for 4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride is CC(C)c1cc(-c2nnc(SCc3ccccc3N)n2-c2ccc3c(ccn3C)c2)c(O)cc1O.Cl.

What is the InChIKey of 4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride?

The InChIKey is SXBZPHPNLVCRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S.ClH/c1-16(2)20-13-21(25(34)14-24(20)33)26-29-30-27(35-15-18-6-4-5-7-22(18)28)32(26)19-8-9-23-17(12-19)10-11-31(23)3;/h4-14,16,33-34H,15,28H2,1-3H3;1H.

What are the key properties of 4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride?

4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride has a molecular weight of 522.07 g/mol, XLogP of 6.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride is sourced from PubChem (CID 173052265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).