3-[[1-(4-anilino-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenol

C22H17N7O — CID 54581023

IUPAC3-[[1-(4-anilino-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenol
SMILESOc1cccc(Nc2nc3ccccc3n2-c2ncnc(Nc3ccccc3)n2)c1
InChIInChI=1S/C22H17N7O/c30-17-10-6-9-16(13-17)26-22-27-18-11-4-5-12-19(18)29(22)21-24-14-23-20(28-21)25-15-7-2-1-3-8-15/h1-14,30H,(H,26,27)(H,23,24,25,28)
InChIKeyOXWDPINHMMOYAP-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.40
Rot. Bonds5

About 3-[[1-(4-anilino-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenol

3-[[1-(4-anilino-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenol (PubChem CID 54581023) has the molecular formula C22H17N7O and a molecular weight of 395.43 g/mol. Its IUPAC name is 3-[[1-(4-anilino-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[1-(4-anilino-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenol
PubChem CID54581023
Molecular FormulaC22H17N7O
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Name3-[[1-(4-anilino-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenol
SMILESOc1cccc(Nc2nc3ccccc3n2-c2ncnc(Nc3ccccc3)n2)c1
InChIInChI=1S/C22H17N7O/c30-17-10-6-9-16(13-17)26-22-27-18-11-4-5-12-19(18)29(22)21-24-14-23-20(28-21)25-15-7-2-1-3-8-15/h1-14,30H,(H,26,27)(H,23,24,25,28)
InChIKeyOXWDPINHMMOYAP-UHFFFAOYSA-N
XLogP4.40
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-anilino-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenol?
The IUPAC name of 3-[[1-(4-anilino-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenol (CID 54581023) is 3-[[1-(4-anilino-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenol.
What is the SMILES notation for 3-[[1-(4-anilino-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenol?
The canonical SMILES for 3-[[1-(4-anilino-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenol is Oc1cccc(Nc2nc3ccccc3n2-c2ncnc(Nc3ccccc3)n2)c1.
What is the InChIKey of 3-[[1-(4-anilino-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenol?
The InChIKey is OXWDPINHMMOYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O/c30-17-10-6-9-16(13-17)26-22-27-18-11-4-5-12-19(18)29(22)21-24-14-23-20(28-21)25-15-7-2-1-3-8-15/h1-14,30H,(H,26,27)(H,23,24,25,28).
What are the key properties of 3-[[1-(4-anilino-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenol?
3-[[1-(4-anilino-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenol has a molecular weight of 395.43 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-anilino-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]phenol is sourced from PubChem (CID 54581023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).