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

C12H13ClN6 — CID 104837217

IUPAC4-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
SMILESCn1cnc(CCn2c(N)nc3c(Cl)cccc32)n1
InChIInChI=1S/C12H13ClN6/c1-18-7-15-10(17-18)5-6-19-9-4-2-3-8(13)11(9)16-12(19)14/h2-4,7H,5-6H2,1H3,(H2,14,16)
InChIKeyJOBVSVQHJFSCEC-UHFFFAOYSA-N
MW276.73 g/mol
LogP1.64
Rot. Bonds3

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

4-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine (PubChem CID 104837217) has the molecular formula C12H13ClN6 and a molecular weight of 276.73 g/mol. Its IUPAC name is 4-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine.

Molecular Properties

Compound Name4-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
PubChem CID104837217
Molecular FormulaC12H13ClN6
Molecular Weight276.73 g/mol
Exact Mass276.09
IUPAC Name4-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
SMILESCn1cnc(CCn2c(N)nc3c(Cl)cccc32)n1
InChIInChI=1S/C12H13ClN6/c1-18-7-15-10(17-18)5-6-19-9-4-2-3-8(13)11(9)16-12(19)14/h2-4,7H,5-6H2,1H3,(H2,14,16)
InChIKeyJOBVSVQHJFSCEC-UHFFFAOYSA-N
XLogP1.64
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 104838504
4-chloro-1-[2-(2-methylphenyl)ethyl]benzimidazol-2-amine
CID 104837197
4-chloro-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazol-2-amine
CID 103008445
3-(2-amino-4-chlorobenzimidazol-1-yl)propanoic acid
CID 84736899
4-chloro-1-(7-methyloctyl)benzimidazol-2-amine
CID 107816942
4-chloro-1-[(4-ethylphenyl)methyl]benzimidazol-2-amine
CID 106900318
2-(chloromethyl)-4-fluoro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 80686060
6-bromo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
CID 80689130
5-bromo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine
CID 80688565
2-(2-amino-4-chlorobenzimidazol-1-yl)acetamide
CID 104836765
4-chloro-1-(3-cyclopentylpropyl)benzimidazol-2-amine
CID 106008029
4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 80689450

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine?
The IUPAC name of 4-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine (CID 104837217) is 4-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine.
What is the SMILES notation for 4-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine?
The canonical SMILES for 4-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine is Cn1cnc(CCn2c(N)nc3c(Cl)cccc32)n1.
What is the InChIKey of 4-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine?
The InChIKey is JOBVSVQHJFSCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6/c1-18-7-15-10(17-18)5-6-19-9-4-2-3-8(13)11(9)16-12(19)14/h2-4,7H,5-6H2,1H3,(H2,14,16).
What are the key properties of 4-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine?
4-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine has a molecular weight of 276.73 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazol-2-amine is sourced from PubChem (CID 104837217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).