4-methyl-1H-benzimidazol-2-amine;trihydrate;trihydrochloride

C8H18Cl3N3O3 — CID 141030572

IUPAC4-methyl-1H-benzimidazol-2-amine;trihydrate;trihydrochloride
SMILESCc1cccc2[nH]c(N)nc12.Cl.Cl.Cl.O.O.O
InChIInChI=1S/C8H9N3.3ClH.3H2O/c1-5-3-2-4-6-7(5)11-8(9)10-6;;;;;;/h2-4H,1H3,(H3,9,10,11);3*1H;3*1H2
InChIKeyZPTWOYXBLVESKG-UHFFFAOYSA-N
MW310.61 g/mol
LogP0.24
Rot. Bonds

About 4-methyl-1H-benzimidazol-2-amine;trihydrate;trihydrochloride

4-methyl-1H-benzimidazol-2-amine;trihydrate;trihydrochloride (PubChem CID 141030572) has the molecular formula C8H18Cl3N3O3 and a molecular weight of 310.61 g/mol. Its IUPAC name is 4-methyl-1H-benzimidazol-2-amine;trihydrate;trihydrochloride.

Molecular Properties

Compound Name4-methyl-1H-benzimidazol-2-amine;trihydrate;trihydrochloride
PubChem CID141030572
Molecular FormulaC8H18Cl3N3O3
Molecular Weight310.61 g/mol
Exact Mass309.04
IUPAC Name4-methyl-1H-benzimidazol-2-amine;trihydrate;trihydrochloride
SMILESCc1cccc2[nH]c(N)nc12.Cl.Cl.Cl.O.O.O
InChIInChI=1S/C8H9N3.3ClH.3H2O/c1-5-3-2-4-6-7(5)11-8(9)10-6;;;;;;/h2-4H,1H3,(H3,9,10,11);3*1H;3*1H2
InChIKeyZPTWOYXBLVESKG-UHFFFAOYSA-N
XLogP0.24
TPSA149.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.61
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1H-benzimidazol-2-amine;trihydrate;trihydrochloride?
The IUPAC name of 4-methyl-1H-benzimidazol-2-amine;trihydrate;trihydrochloride (CID 141030572) is 4-methyl-1H-benzimidazol-2-amine;trihydrate;trihydrochloride.
What is the SMILES notation for 4-methyl-1H-benzimidazol-2-amine;trihydrate;trihydrochloride?
The canonical SMILES for 4-methyl-1H-benzimidazol-2-amine;trihydrate;trihydrochloride is Cc1cccc2[nH]c(N)nc12.Cl.Cl.Cl.O.O.O.
What is the InChIKey of 4-methyl-1H-benzimidazol-2-amine;trihydrate;trihydrochloride?
The InChIKey is ZPTWOYXBLVESKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3.3ClH.3H2O/c1-5-3-2-4-6-7(5)11-8(9)10-6;;;;;;/h2-4H,1H3,(H3,9,10,11);3*1H;3*1H2.
What are the key properties of 4-methyl-1H-benzimidazol-2-amine;trihydrate;trihydrochloride?
4-methyl-1H-benzimidazol-2-amine;trihydrate;trihydrochloride has a molecular weight of 310.61 g/mol, XLogP of 0.24, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1H-benzimidazol-2-amine;trihydrate;trihydrochloride is sourced from PubChem (CID 141030572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).