4-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)triazole

C9H15ClN4 — CID 62399864

IUPAC4-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)triazole
SMILESClCc1cn(CCN2CCCC2)nn1
InChIInChI=1S/C9H15ClN4/c10-7-9-8-14(12-11-9)6-5-13-3-1-2-4-13/h8H,1-7H2
InChIKeyFDDUZZBVXOCKSI-UHFFFAOYSA-N
MW214.70 g/mol
LogP1.11
Rot. Bonds4

About 4-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)triazole

4-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)triazole (PubChem CID 62399864) has the molecular formula C9H15ClN4 and a molecular weight of 214.70 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)triazole
PubChem CID62399864
Molecular FormulaC9H15ClN4
Molecular Weight214.70 g/mol
Exact Mass214.10
IUPAC Name4-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)triazole
SMILESClCc1cn(CCN2CCCC2)nn1
InChIInChI=1S/C9H15ClN4/c10-7-9-8-14(12-11-9)6-5-13-3-1-2-4-13/h8H,1-7H2
InChIKeyFDDUZZBVXOCKSI-UHFFFAOYSA-N
XLogP1.11
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.70
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)triazole (CID 62399864) is 4-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)triazole is ClCc1cn(CCN2CCCC2)nn1.
What is the InChIKey of 4-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)triazole?
The InChIKey is FDDUZZBVXOCKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN4/c10-7-9-8-14(12-11-9)6-5-13-3-1-2-4-13/h8H,1-7H2.
What are the key properties of 4-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)triazole?
4-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)triazole has a molecular weight of 214.70 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)triazole is sourced from PubChem (CID 62399864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).