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

C12H13BrN6 — CID 80688565

IUPAC5-bromo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
SMILESCn1cnc(CCn2c(N)nc3cc(Br)ccc32)n1
InChIInChI=1S/C12H13BrN6/c1-18-7-15-11(17-18)4-5-19-10-3-2-8(13)6-9(10)16-12(19)14/h2-3,6-7H,4-5H2,1H3,(H2,14,16)
InChIKeyURXXFOOIGJUPTH-UHFFFAOYSA-N
MW321.18 g/mol
LogP1.75
Rot. Bonds3

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

5-bromo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine (PubChem CID 80688565) has the molecular formula C12H13BrN6 and a molecular weight of 321.18 g/mol. Its IUPAC name is 5-bromo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine.

Molecular Properties

Compound Name5-bromo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
PubChem CID80688565
Molecular FormulaC12H13BrN6
Molecular Weight321.18 g/mol
Exact Mass320.04
IUPAC Name5-bromo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
SMILESCn1cnc(CCn2c(N)nc3cc(Br)ccc32)n1
InChIInChI=1S/C12H13BrN6/c1-18-7-15-11(17-18)4-5-19-10-3-2-8(13)6-9(10)16-12(19)14/h2-3,6-7H,4-5H2,1H3,(H2,14,16)
InChIKeyURXXFOOIGJUPTH-UHFFFAOYSA-N
XLogP1.75
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-bromo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
CID 80689130
5-bromo-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
CID 63330148
5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazol-2-amine
CID 103008382
5-bromo-1-[2-(3,5-difluorophenyl)ethyl]benzimidazol-2-amine
CID 62616840
1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-propylbenzimidazol-5-amine
CID 80690550
5-bromo-1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-amine
CID 82872876
5-bromo-1-(7-methyloctyl)benzimidazol-2-amine
CID 107816938
5-bromo-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazol-2-amine
CID 62117929
4-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
CID 104837217
5-bromo-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-2-amine
CID 106431753
2-(2-amino-5-bromobenzimidazol-1-yl)ethylurea
CID 83114870
2-(chloromethyl)-5-iodo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 80686278

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine?
The IUPAC name of 5-bromo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine (CID 80688565) is 5-bromo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine.
What is the SMILES notation for 5-bromo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine?
The canonical SMILES for 5-bromo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine is Cn1cnc(CCn2c(N)nc3cc(Br)ccc32)n1.
What is the InChIKey of 5-bromo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine?
The InChIKey is URXXFOOIGJUPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN6/c1-18-7-15-11(17-18)4-5-19-10-3-2-8(13)6-9(10)16-12(19)14/h2-3,6-7H,4-5H2,1H3,(H2,14,16).
What are the key properties of 5-bromo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine?
5-bromo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine has a molecular weight of 321.18 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine is sourced from PubChem (CID 80688565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).