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

C12H19ClN6 — CID 104539356

IUPAC4-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]butan-1-amine
SMILESCc1nn(C)c(Cn2cc(CCCCN)nn2)c1Cl
InChIInChI=1S/C12H19ClN6/c1-9-12(13)11(18(2)16-9)8-19-7-10(15-17-19)5-3-4-6-14/h7H,3-6,8,14H2,1-2H3
InChIKeyUQHQCCVSJPSDMD-UHFFFAOYSA-N
MW282.78 g/mol
LogP1.30
Rot. Bonds6

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

4-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]butan-1-amine (PubChem CID 104539356) has the molecular formula C12H19ClN6 and a molecular weight of 282.78 g/mol. Its IUPAC name is 4-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]butan-1-amine
PubChem CID104539356
Molecular FormulaC12H19ClN6
Molecular Weight282.78 g/mol
Exact Mass282.14
IUPAC Name4-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]butan-1-amine
SMILESCc1nn(C)c(Cn2cc(CCCCN)nn2)c1Cl
InChIInChI=1S/C12H19ClN6/c1-9-12(13)11(18(2)16-9)8-19-7-10(15-17-19)5-3-4-6-14/h7H,3-6,8,14H2,1-2H3
InChIKeyUQHQCCVSJPSDMD-UHFFFAOYSA-N
XLogP1.30
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.78
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]butan-1-amine (CID 104539356) is 4-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]butan-1-amine is Cc1nn(C)c(Cn2cc(CCCCN)nn2)c1Cl.
What is the InChIKey of 4-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]butan-1-amine?
The InChIKey is UQHQCCVSJPSDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN6/c1-9-12(13)11(18(2)16-9)8-19-7-10(15-17-19)5-3-4-6-14/h7H,3-6,8,14H2,1-2H3.
What are the key properties of 4-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]butan-1-amine?
4-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]butan-1-amine has a molecular weight of 282.78 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]butan-1-amine is sourced from PubChem (CID 104539356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).