3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole

C14H24ClN3 — CID 115398555

IUPAC3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1C1CCCCCC1
InChIInChI=1S/C14H24ClN3/c1-11(2)10-18-13(9-15)16-17-14(18)12-7-5-3-4-6-8-12/h11-12H,3-10H2,1-2H3
InChIKeyHWYAFFMXTQUYQK-UHFFFAOYSA-N
MW269.82 g/mol
LogP4.11
Rot. Bonds4

About 3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole

3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 115398555) has the molecular formula C14H24ClN3 and a molecular weight of 269.82 g/mol. Its IUPAC name is 3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID115398555
Molecular FormulaC14H24ClN3
Molecular Weight269.82 g/mol
Exact Mass269.17
IUPAC Name3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(CCl)nnc1C1CCCCCC1
InChIInChI=1S/C14H24ClN3/c1-11(2)10-18-13(9-15)16-17-14(18)12-7-5-3-4-6-8-12/h11-12H,3-10H2,1-2H3
InChIKeyHWYAFFMXTQUYQK-UHFFFAOYSA-N
XLogP4.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole (CID 115398555) is 3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1c(CCl)nnc1C1CCCCCC1.
What is the InChIKey of 3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is HWYAFFMXTQUYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3/c1-11(2)10-18-13(9-15)16-17-14(18)12-7-5-3-4-6-8-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole?
3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 269.82 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115398555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).