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

C11H17ClN6 — CID 106220784

IUPAC3-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine
SMILESCc1nn(C)c(Cn2cc(CCCN)nn2)c1Cl
InChIInChI=1S/C11H17ClN6/c1-8-11(12)10(17(2)15-8)7-18-6-9(14-16-18)4-3-5-13/h6H,3-5,7,13H2,1-2H3
InChIKeyVKYOXYUBXUNXNU-UHFFFAOYSA-N
MW268.75 g/mol
LogP0.91
Rot. Bonds5

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

3-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine (PubChem CID 106220784) has the molecular formula C11H17ClN6 and a molecular weight of 268.75 g/mol. Its IUPAC name is 3-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine
PubChem CID106220784
Molecular FormulaC11H17ClN6
Molecular Weight268.75 g/mol
Exact Mass268.12
IUPAC Name3-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine
SMILESCc1nn(C)c(Cn2cc(CCCN)nn2)c1Cl
InChIInChI=1S/C11H17ClN6/c1-8-11(12)10(17(2)15-8)7-18-6-9(14-16-18)4-3-5-13/h6H,3-5,7,13H2,1-2H3
InChIKeyVKYOXYUBXUNXNU-UHFFFAOYSA-N
XLogP0.91
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]butan-1-amine
CID 104539356
5-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]pentanoic acid
CID 104538802
1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine
CID 114419886
3-[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]propan-1-amine
CID 114160081
3-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]propan-1-amine
CID 106221077
3-[1-(2-propan-2-yloxyethyl)triazol-4-yl]propan-1-amine
CID 106221129
3-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazol-4-yl]propan-1-amine
CID 106220856
5-[[4-(3-aminopropyl)triazol-1-yl]methyl]benzene-1,2,3-triol
CID 130446104
3-[1-(2-methylsulfonylethyl)triazol-4-yl]propan-1-amine
CID 106220688
3-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106221711
2-[1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine
CID 116642247
3-[1-[(1-ethylpyrazol-4-yl)methyl]triazol-4-yl]propan-1-amine
CID 114160006

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine?
The IUPAC name of 3-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine (CID 106220784) is 3-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine is Cc1nn(C)c(Cn2cc(CCCN)nn2)c1Cl.
What is the InChIKey of 3-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine?
The InChIKey is VKYOXYUBXUNXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN6/c1-8-11(12)10(17(2)15-8)7-18-6-9(14-16-18)4-3-5-13/h6H,3-5,7,13H2,1-2H3.
What are the key properties of 3-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine?
3-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine has a molecular weight of 268.75 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106220784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).