2-(chloromethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine

C12H21ClN4 — CID 106364982

IUPAC2-(chloromethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine
SMILESCCCn1ncnc1CNC1CCCC1CCl
InChIInChI=1S/C12H21ClN4/c1-2-6-17-12(15-9-16-17)8-14-11-5-3-4-10(11)7-13/h9-11,14H,2-8H2,1H3
InChIKeyCDLMYYUPMYFYQD-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.19
Rot. Bonds6

About 2-(chloromethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine

2-(chloromethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine (PubChem CID 106364982) has the molecular formula C12H21ClN4 and a molecular weight of 256.78 g/mol. Its IUPAC name is 2-(chloromethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine.

Molecular Properties

Compound Name2-(chloromethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine
PubChem CID106364982
Molecular FormulaC12H21ClN4
Molecular Weight256.78 g/mol
Exact Mass256.15
IUPAC Name2-(chloromethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine
SMILESCCCn1ncnc1CNC1CCCC1CCl
InChIInChI=1S/C12H21ClN4/c1-2-6-17-12(15-9-16-17)8-14-11-5-3-4-10(11)7-13/h9-11,14H,2-8H2,1H3
InChIKeyCDLMYYUPMYFYQD-UHFFFAOYSA-N
XLogP2.19
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
CID 114179284
N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80720030
N-[[2-[(2-propyl-1,2,4-triazol-3-yl)methyl]cycloheptyl]methyl]propan-2-amine
CID 81035056
3-chloro-2,2-dimethyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine
CID 114631826
[(1S,2R)-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]methanol
CID 99609979
2-(chloromethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 106365328
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyloxolan-3-amine
CID 82726489
5-(3-chloro-2-cyclopentylpropyl)-1-propyl-1,2,4-triazole
CID 112570463
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-propyl-1,2,4-triazol-3-yl)methanamine
CID 115455578
2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 106365342
5-[(4-chlorothiolan-3-yl)methyl]-1-propyl-1,2,4-triazole
CID 83190065
2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine
CID 106365166

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine?
The IUPAC name of 2-(chloromethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine (CID 106364982) is 2-(chloromethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine.
What is the SMILES notation for 2-(chloromethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine?
The canonical SMILES for 2-(chloromethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine is CCCn1ncnc1CNC1CCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine?
The InChIKey is CDLMYYUPMYFYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4/c1-2-6-17-12(15-9-16-17)8-14-11-5-3-4-10(11)7-13/h9-11,14H,2-8H2,1H3.
What are the key properties of 2-(chloromethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine?
2-(chloromethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine has a molecular weight of 256.78 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine is sourced from PubChem (CID 106364982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).