1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]butan-2-amine

C11H18N6 — CID 106721337

IUPAC1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1cn(Cc2ncnn2C)cn1
InChIInChI=1S/C11H18N6/c1-3-9(12)4-10-5-17(8-14-10)6-11-13-7-15-16(11)2/h5,7-9H,3-4,6,12H2,1-2H3
InChIKeyDVQOKKHDQKNSSW-UHFFFAOYSA-N
MW234.31 g/mol
LogP0.34
Rot. Bonds5

About 1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]butan-2-amine

1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]butan-2-amine (PubChem CID 106721337) has the molecular formula C11H18N6 and a molecular weight of 234.31 g/mol. Its IUPAC name is 1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]butan-2-amine
PubChem CID106721337
Molecular FormulaC11H18N6
Molecular Weight234.31 g/mol
Exact Mass234.16
IUPAC Name1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1cn(Cc2ncnn2C)cn1
InChIInChI=1S/C11H18N6/c1-3-9(12)4-10-5-17(8-14-10)6-11-13-7-15-16(11)2/h5,7-9H,3-4,6,12H2,1-2H3
InChIKeyDVQOKKHDQKNSSW-UHFFFAOYSA-N
XLogP0.34
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]butan-2-amine?
The IUPAC name of 1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]butan-2-amine (CID 106721337) is 1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]butan-2-amine is CCC(N)Cc1cn(Cc2ncnn2C)cn1.
What is the InChIKey of 1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]butan-2-amine?
The InChIKey is DVQOKKHDQKNSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6/c1-3-9(12)4-10-5-17(8-14-10)6-11-13-7-15-16(11)2/h5,7-9H,3-4,6,12H2,1-2H3.
What are the key properties of 1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]butan-2-amine?
1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]butan-2-amine has a molecular weight of 234.31 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]imidazol-4-yl]butan-2-amine is sourced from PubChem (CID 106721337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).