5-bromo-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazol-2-amine

C11H11BrN6 — CID 62117929

IUPAC5-bromo-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazol-2-amine
SMILESCn1cnnc1Cn1c(N)nc2cc(Br)ccc21
InChIInChI=1S/C11H11BrN6/c1-17-6-14-16-10(17)5-18-9-3-2-7(12)4-8(9)15-11(18)13/h2-4,6H,5H2,1H3,(H2,13,15)
InChIKeyATLHURPURXLCJU-UHFFFAOYSA-N
MW307.16 g/mol
LogP1.56
Rot. Bonds2

About 5-bromo-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazol-2-amine

5-bromo-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazol-2-amine (PubChem CID 62117929) has the molecular formula C11H11BrN6 and a molecular weight of 307.16 g/mol. Its IUPAC name is 5-bromo-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazol-2-amine.

Molecular Properties

Compound Name5-bromo-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazol-2-amine
PubChem CID62117929
Molecular FormulaC11H11BrN6
Molecular Weight307.16 g/mol
Exact Mass306.02
IUPAC Name5-bromo-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazol-2-amine
SMILESCn1cnnc1Cn1c(N)nc2cc(Br)ccc21
InChIInChI=1S/C11H11BrN6/c1-17-6-14-16-10(17)5-18-9-3-2-7(12)4-8(9)15-11(18)13/h2-4,6H,5H2,1H3,(H2,13,15)
InChIKeyATLHURPURXLCJU-UHFFFAOYSA-N
XLogP1.56
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
CID 63330148
5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62117759
5-bromo-1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-amine
CID 82872876
5-bromo-2-(2-chloroethyl)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 63330507
5-bromo-1-[(4-methoxyphenyl)methyl]benzimidazol-2-amine
CID 43661463
5-bromo-1-[(2-ethylphenyl)methyl]benzimidazol-2-amine
CID 64696156
5-bromo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
CID 80688565
5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazol-2-amine
CID 103008382
5-bromo-1-[(2-methoxyphenyl)methyl]benzimidazol-2-amine
CID 43661491
5-chloro-2-(2-chloroethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62117938
5-bromo-1-(7-methyloctyl)benzimidazol-2-amine
CID 107816938
2-(2-amino-5-bromobenzimidazol-1-yl)ethylurea
CID 83114870

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazol-2-amine?
The IUPAC name of 5-bromo-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazol-2-amine (CID 62117929) is 5-bromo-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazol-2-amine.
What is the SMILES notation for 5-bromo-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazol-2-amine?
The canonical SMILES for 5-bromo-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazol-2-amine is Cn1cnnc1Cn1c(N)nc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazol-2-amine?
The InChIKey is ATLHURPURXLCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN6/c1-17-6-14-16-10(17)5-18-9-3-2-7(12)4-8(9)15-11(18)13/h2-4,6H,5H2,1H3,(H2,13,15).
What are the key properties of 5-bromo-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazol-2-amine?
5-bromo-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazol-2-amine has a molecular weight of 307.16 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazol-2-amine is sourced from PubChem (CID 62117929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).