1-(benzimidazol-1-ylmethyl)benzotriazole;dihydrate

C14H15N5O2 — CID 139207286

IUPAC1-(benzimidazol-1-ylmethyl)benzotriazole;dihydrate
SMILESO.O.c1ccc2c(c1)ncn2Cn1nnc2ccccc21
InChIInChI=1S/C14H11N5.2H2O/c1-3-7-13-11(5-1)15-9-18(13)10-19-14-8-4-2-6-12(14)16-17-19;;/h1-9H,10H2;2*1H2
InChIKeyMXYCUQDULJCYSC-UHFFFAOYSA-N
MW285.31 g/mol
LogP0.64
Rot. Bonds2

About 1-(benzimidazol-1-ylmethyl)benzotriazole;dihydrate

1-(benzimidazol-1-ylmethyl)benzotriazole;dihydrate (PubChem CID 139207286) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 1-(benzimidazol-1-ylmethyl)benzotriazole;dihydrate.

Molecular Properties

Compound Name1-(benzimidazol-1-ylmethyl)benzotriazole;dihydrate
PubChem CID139207286
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name1-(benzimidazol-1-ylmethyl)benzotriazole;dihydrate
SMILESO.O.c1ccc2c(c1)ncn2Cn1nnc2ccccc21
InChIInChI=1S/C14H11N5.2H2O/c1-3-7-13-11(5-1)15-9-18(13)10-19-14-8-4-2-6-12(14)16-17-19;;/h1-9H,10H2;2*1H2
InChIKeyMXYCUQDULJCYSC-UHFFFAOYSA-N
XLogP0.64
TPSA111.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-propylimidazol-1-yl)methyl]benzotriazole
CID 139199165
2-(benzotriazol-1-yl)acetonitrile
CID 139073743
1-(pyrrolidin-1-ylmethyl)benzotriazole;hydrochloride
CID 73012311
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
1-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]benzotriazole chloride
CID 127027682
1-(3-chloropropyl)benzotriazole
CID 5243938
1-(phenoxymethyl)benzotriazole
CID 640750
N-(benzotriazol-1-ylmethyl)pyrimidin-2-amine
CID 3696751
1-[3-[3-(benzimidazol-1-yl)propyldisulfanyl]propyl]benzimidazole
CID 159358672
1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole
CID 5080622
1-[2-[2-(benzimidazol-1-yl)ethoxy]ethyl]benzimidazole
CID 5190432
1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole
CID 3765882

Frequently Asked Questions

What is the IUPAC name of 1-(benzimidazol-1-ylmethyl)benzotriazole;dihydrate?
The IUPAC name of 1-(benzimidazol-1-ylmethyl)benzotriazole;dihydrate (CID 139207286) is 1-(benzimidazol-1-ylmethyl)benzotriazole;dihydrate.
What is the SMILES notation for 1-(benzimidazol-1-ylmethyl)benzotriazole;dihydrate?
The canonical SMILES for 1-(benzimidazol-1-ylmethyl)benzotriazole;dihydrate is O.O.c1ccc2c(c1)ncn2Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzimidazol-1-ylmethyl)benzotriazole;dihydrate?
The InChIKey is MXYCUQDULJCYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5.2H2O/c1-3-7-13-11(5-1)15-9-18(13)10-19-14-8-4-2-6-12(14)16-17-19;;/h1-9H,10H2;2*1H2.
What are the key properties of 1-(benzimidazol-1-ylmethyl)benzotriazole;dihydrate?
1-(benzimidazol-1-ylmethyl)benzotriazole;dihydrate has a molecular weight of 285.31 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzimidazol-1-ylmethyl)benzotriazole;dihydrate is sourced from PubChem (CID 139207286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).