1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol

C17H16N4O3 — CID 2772761

IUPAC1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol
SMILESOC(c1nc2ccccc2[nH]1)C(O)C(O)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H16N4O3/c22-13(14(23)16-18-9-5-1-2-6-10(9)19-16)15(24)17-20-11-7-3-4-8-12(11)21-17/h1-8,13-15,22-24H,(H,18,19)(H,20,21)
InChIKeyBVWSTOKPBPWFGQ-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.57
Rot. Bonds4

About 1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol

1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol (PubChem CID 2772761) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol.

Molecular Properties

Compound Name1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol
PubChem CID2772761
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol
SMILESOC(c1nc2ccccc2[nH]1)C(O)C(O)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H16N4O3/c22-13(14(23)16-18-9-5-1-2-6-10(9)19-16)15(24)17-20-11-7-3-4-8-12(11)21-17/h1-8,13-15,22-24H,(H,18,19)(H,20,21)
InChIKeyBVWSTOKPBPWFGQ-UHFFFAOYSA-N
XLogP1.57
TPSA118.05 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,3S,4S,5S)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol
CID 131884748
(2S,3R,4R,5R)-1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol
CID 165358065
bis(1H-benzimidazol-2-yl)methanol
CID 3747179
3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 2828965
(2R,3S)-3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 785137
(1S)-1-(1H-benzimidazol-2-yl)ethanol
CID 139074850
3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanamide
CID 132781902
1H-benzimidazol-2-yl-(4-chlorophenyl)methanol
CID 21125
2-propan-2-yl-1H-benzimidazole
CID 22121
1-(1H-benzimidazol-2-yl)-2-(methylamino)ethanol
CID 82603982
[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]azanium
CID 7008225
(2S,3S)-3-(1H-benzimidazol-2-yl)-1,1,1-trichloro-3-phenylpropan-2-ol
CID 1278594

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol?
The IUPAC name of 1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol (CID 2772761) is 1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol.
What is the SMILES notation for 1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol?
The canonical SMILES for 1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol is OC(c1nc2ccccc2[nH]1)C(O)C(O)c1nc2ccccc2[nH]1.
What is the InChIKey of 1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol?
The InChIKey is BVWSTOKPBPWFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c22-13(14(23)16-18-9-5-1-2-6-10(9)19-16)15(24)17-20-11-7-3-4-8-12(11)21-17/h1-8,13-15,22-24H,(H,18,19)(H,20,21).
What are the key properties of 1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol?
1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol has a molecular weight of 324.34 g/mol, XLogP of 1.57, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1H-benzimidazol-2-yl)propane-1,2,3-triol is sourced from PubChem (CID 2772761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).