1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]triazol-4-yl]butan-1-amine

C12H19ClN6 — CID 106229223

IUPAC1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(Cc2c(C)nn(C)c2Cl)nn1
InChIInChI=1S/C12H19ClN6/c1-4-5-10(14)11-7-19(17-15-11)6-9-8(2)16-18(3)12(9)13/h7,10H,4-6,14H2,1-3H3
InChIKeyOTKOXMDGHOXCMP-UHFFFAOYSA-N
MW282.78 g/mol
LogP1.82
Rot. Bonds5

About 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]triazol-4-yl]butan-1-amine

1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]triazol-4-yl]butan-1-amine (PubChem CID 106229223) has the molecular formula C12H19ClN6 and a molecular weight of 282.78 g/mol. Its IUPAC name is 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]triazol-4-yl]butan-1-amine
PubChem CID106229223
Molecular FormulaC12H19ClN6
Molecular Weight282.78 g/mol
Exact Mass282.14
IUPAC Name1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(Cc2c(C)nn(C)c2Cl)nn1
InChIInChI=1S/C12H19ClN6/c1-4-5-10(14)11-7-19(17-15-11)6-9-8(2)16-18(3)12(9)13/h7,10H,4-6,14H2,1-3H3
InChIKeyOTKOXMDGHOXCMP-UHFFFAOYSA-N
XLogP1.82
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.78
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-pentyltriazol-4-yl)butan-1-amine
CID 106228799
1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]triazol-4-yl]butan-1-amine
CID 114161127
1-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106229491
1-[1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]butan-1-amine
CID 106229354
1-[1-(4-methylpentyl)triazol-4-yl]butan-1-amine
CID 106228916
1-[1-[(5-ethylthiophen-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 114161205
1-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]butan-1-amine
CID 106229058
1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]butan-1-amine
CID 106229143
1-[1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106229222
1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine
CID 114419886
1-[1-[(2-bromophenyl)methyl]triazol-4-yl]butan-1-amine
CID 114161233
1-[1-(2-phenylethyl)triazol-4-yl]butan-1-amine
CID 106228757

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]triazol-4-yl]butan-1-amine?
The IUPAC name of 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]triazol-4-yl]butan-1-amine (CID 106229223) is 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]triazol-4-yl]butan-1-amine.
What is the SMILES notation for 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]triazol-4-yl]butan-1-amine?
The canonical SMILES for 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]triazol-4-yl]butan-1-amine is CCCC(N)c1cn(Cc2c(C)nn(C)c2Cl)nn1.
What is the InChIKey of 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]triazol-4-yl]butan-1-amine?
The InChIKey is OTKOXMDGHOXCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN6/c1-4-5-10(14)11-7-19(17-15-11)6-9-8(2)16-18(3)12(9)13/h7,10H,4-6,14H2,1-3H3.
What are the key properties of 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]triazol-4-yl]butan-1-amine?
1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]triazol-4-yl]butan-1-amine has a molecular weight of 282.78 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]triazol-4-yl]butan-1-amine is sourced from PubChem (CID 106229223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).