N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine

C12H20N6 — CID 103014130

IUPACN-[[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCc2cnn(C)c2)nn1
InChIInChI=1S/C12H20N6/c1-3-5-13-8-12-10-18(16-15-12)6-4-11-7-14-17(2)9-11/h7,9-10,13H,3-6,8H2,1-2H3
InChIKeyLZCRORKZMHJVQI-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.75
Rot. Bonds7

About N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine

N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 103014130) has the molecular formula C12H20N6 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID103014130
Molecular FormulaC12H20N6
Molecular Weight248.33 g/mol
Exact Mass248.17
IUPAC NameN-[[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCc2cnn(C)c2)nn1
InChIInChI=1S/C12H20N6/c1-3-5-13-8-12-10-18(16-15-12)6-4-11-7-14-17(2)9-11/h7,9-10,13H,3-6,8H2,1-2H3
InChIKeyLZCRORKZMHJVQI-UHFFFAOYSA-N
XLogP0.75
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.75
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

[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methanol
CID 103014198
N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122
N-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62440961
2-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]acetic acid
CID 107461871
N-[[1-(2-ethylsulfonylethyl)triazol-4-yl]methyl]propan-1-amine
CID 66194117
N-[[1-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 114413045
N-[[1-[2-(2,5-dimethylmorpholin-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62433705
N-[[1-(2-ethylbutyl)triazol-4-yl]methyl]propan-1-amine
CID 82931017
N-methyl-N-[2-[4-(propylaminomethyl)triazol-1-yl]ethyl]pentan-1-amine
CID 55074649
2-amino-3-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]propanoic acid
CID 103014103
2-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]propan-2-ol
CID 103014205
N-[[1-(1,3-benzodioxol-5-ylmethyl)triazol-4-yl]methyl]propan-1-amine
CID 66192750

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine (CID 103014130) is N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(CCc2cnn(C)c2)nn1.
What is the InChIKey of N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is LZCRORKZMHJVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6/c1-3-5-13-8-12-10-18(16-15-12)6-4-11-7-14-17(2)9-11/h7,9-10,13H,3-6,8H2,1-2H3.
What are the key properties of N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 248.33 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 103014130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).