N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine

C13H22N6 — CID 66191986

IUPACN-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2ccn(C(C)C)n2)nn1
InChIInChI=1S/C13H22N6/c1-4-6-14-8-13-10-18(17-15-13)9-12-5-7-19(16-12)11(2)3/h5,7,10-11,14H,4,6,8-9H2,1-3H3
InChIKeyQINJSHWLBYVUSR-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.60
Rot. Bonds7

About N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine

N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 66191986) has the molecular formula C13H22N6 and a molecular weight of 262.36 g/mol. Its IUPAC name is N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID66191986
Molecular FormulaC13H22N6
Molecular Weight262.36 g/mol
Exact Mass262.19
IUPAC NameN-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2ccn(C(C)C)n2)nn1
InChIInChI=1S/C13H22N6/c1-4-6-14-8-13-10-18(17-15-13)9-12-5-7-19(16-12)11(2)3/h5,7,10-11,14H,4,6,8-9H2,1-3H3
InChIKeyQINJSHWLBYVUSR-UHFFFAOYSA-N
XLogP1.60
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.60
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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Related Compounds

N-[[2-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine
CID 64801531
N-[[1-(2-ethylbutyl)triazol-4-yl]methyl]propan-1-amine
CID 82931017
N-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192365
N-[[1-(thiophen-2-ylmethyl)triazol-4-yl]methyl]propan-1-amine
CID 66192968
N-[[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66191789
N-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192578
N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122
N-[[1-[(5-bromothiophen-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66194700
N-[[1-[(1-butan-2-ylpyrazol-3-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719105
N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 106869351
N-[[1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66193734
N-[[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192180

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine (CID 66191986) is N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(Cc2ccn(C(C)C)n2)nn1.
What is the InChIKey of N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is QINJSHWLBYVUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6/c1-4-6-14-8-13-10-18(17-15-13)9-12-5-7-19(16-12)11(2)3/h5,7,10-11,14H,4,6,8-9H2,1-3H3.
What are the key properties of N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 262.36 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66191986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).