N-[[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine

C14H23ClN6 — CID 62448445

IUPACN-[[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1nn(CCn2cc(CNC(C)(C)C)nn2)c(C)c1Cl
InChIInChI=1S/C14H23ClN6/c1-10-13(15)11(2)21(18-10)7-6-20-9-12(17-19-20)8-16-14(3,4)5/h9,16H,6-8H2,1-5H3
InChIKeyGQHMJBKJQUCDRO-UHFFFAOYSA-N
MW310.83 g/mol
LogP2.33
Rot. Bonds5

About N-[[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 62448445) has the molecular formula C14H23ClN6 and a molecular weight of 310.83 g/mol. Its IUPAC name is N-[[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID62448445
Molecular FormulaC14H23ClN6
Molecular Weight310.83 g/mol
Exact Mass310.17
IUPAC NameN-[[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1nn(CCn2cc(CNC(C)(C)C)nn2)c(C)c1Cl
InChIInChI=1S/C14H23ClN6/c1-10-13(15)11(2)21(18-10)7-6-20-9-12(17-19-20)8-16-14(3,4)5/h9,16H,6-8H2,1-5H3
InChIKeyGQHMJBKJQUCDRO-UHFFFAOYSA-N
XLogP2.33
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine (CID 62448445) is N-[[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine is Cc1nn(CCn2cc(CNC(C)(C)C)nn2)c(C)c1Cl.
What is the InChIKey of N-[[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is GQHMJBKJQUCDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN6/c1-10-13(15)11(2)21(18-10)7-6-20-9-12(17-19-20)8-16-14(3,4)5/h9,16H,6-8H2,1-5H3.
What are the key properties of N-[[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 310.83 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 62448445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).