3-[4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-1H-pyrazol-5-yl]phenol

C18H15N7O — CID 135490808

IUPAC3-[4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-1H-pyrazol-5-yl]phenol
SMILESNC1=NC(c2cn[nH]c2-c2cccc(O)c2)n2c(nc3ccccc32)N1
InChIInChI=1S/C18H15N7O/c19-17-22-16(25-14-7-2-1-6-13(14)21-18(25)23-17)12-9-20-24-15(12)10-4-3-5-11(26)8-10/h1-9,16,26H,(H,20,24)(H3,19,21,22,23)
InChIKeyDIAGFJRVICBLFG-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.42
Rot. Bonds2

About 3-[4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-1H-pyrazol-5-yl]phenol

3-[4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-1H-pyrazol-5-yl]phenol (PubChem CID 135490808) has the molecular formula C18H15N7O and a molecular weight of 345.37 g/mol. Its IUPAC name is 3-[4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-1H-pyrazol-5-yl]phenol.

Molecular Properties

Compound Name3-[4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-1H-pyrazol-5-yl]phenol
PubChem CID135490808
Molecular FormulaC18H15N7O
Molecular Weight345.37 g/mol
Exact Mass345.13
IUPAC Name3-[4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-1H-pyrazol-5-yl]phenol
SMILESNC1=NC(c2cn[nH]c2-c2cccc(O)c2)n2c(nc3ccccc32)N1
InChIInChI=1S/C18H15N7O/c19-17-22-16(25-14-7-2-1-6-13(14)21-18(25)23-17)12-9-20-24-15(12)10-4-3-5-11(26)8-10/h1-9,16,26H,(H,20,24)(H3,19,21,22,23)
InChIKeyDIAGFJRVICBLFG-UHFFFAOYSA-N
XLogP2.42
TPSA117.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-1H-pyrazol-5-yl]phenol?
The IUPAC name of 3-[4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-1H-pyrazol-5-yl]phenol (CID 135490808) is 3-[4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-1H-pyrazol-5-yl]phenol.
What is the SMILES notation for 3-[4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-1H-pyrazol-5-yl]phenol?
The canonical SMILES for 3-[4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-1H-pyrazol-5-yl]phenol is NC1=NC(c2cn[nH]c2-c2cccc(O)c2)n2c(nc3ccccc32)N1.
What is the InChIKey of 3-[4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-1H-pyrazol-5-yl]phenol?
The InChIKey is DIAGFJRVICBLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O/c19-17-22-16(25-14-7-2-1-6-13(14)21-18(25)23-17)12-9-20-24-15(12)10-4-3-5-11(26)8-10/h1-9,16,26H,(H,20,24)(H3,19,21,22,23).
What are the key properties of 3-[4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-1H-pyrazol-5-yl]phenol?
3-[4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-1H-pyrazol-5-yl]phenol has a molecular weight of 345.37 g/mol, XLogP of 2.42, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-1H-pyrazol-5-yl]phenol is sourced from PubChem (CID 135490808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).