5-(chloromethyl)-3-(3-methylcyclopentyl)-1H-1,2,4-triazole

C9H14ClN3 — CID 79600002

IUPAC5-(chloromethyl)-3-(3-methylcyclopentyl)-1H-1,2,4-triazole
SMILESCC1CCC(c2n[nH]c(CCl)n2)C1
InChIInChI=1S/C9H14ClN3/c1-6-2-3-7(4-6)9-11-8(5-10)12-13-9/h6-7H,2-5H2,1H3,(H,11,12,13)
InChIKeyCJYNUWBTWHRYHX-UHFFFAOYSA-N
MW199.68 g/mol
LogP2.45
Rot. Bonds2

About 5-(chloromethyl)-3-(3-methylcyclopentyl)-1H-1,2,4-triazole

5-(chloromethyl)-3-(3-methylcyclopentyl)-1H-1,2,4-triazole (PubChem CID 79600002) has the molecular formula C9H14ClN3 and a molecular weight of 199.68 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(3-methylcyclopentyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(3-methylcyclopentyl)-1H-1,2,4-triazole
PubChem CID79600002
Molecular FormulaC9H14ClN3
Molecular Weight199.68 g/mol
Exact Mass199.09
IUPAC Name5-(chloromethyl)-3-(3-methylcyclopentyl)-1H-1,2,4-triazole
SMILESCC1CCC(c2n[nH]c(CCl)n2)C1
InChIInChI=1S/C9H14ClN3/c1-6-2-3-7(4-6)9-11-8(5-10)12-13-9/h6-7H,2-5H2,1H3,(H,11,12,13)
InChIKeyCJYNUWBTWHRYHX-UHFFFAOYSA-N
XLogP2.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.68
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-(chloromethyl)-3-(3-methylcyclopentyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(chloromethyl)-3-(3-methylcyclopentyl)-1H-1,2,4-triazole (CID 79600002) is 5-(chloromethyl)-3-(3-methylcyclopentyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(chloromethyl)-3-(3-methylcyclopentyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(chloromethyl)-3-(3-methylcyclopentyl)-1H-1,2,4-triazole is CC1CCC(c2n[nH]c(CCl)n2)C1.
What is the InChIKey of 5-(chloromethyl)-3-(3-methylcyclopentyl)-1H-1,2,4-triazole?
The InChIKey is CJYNUWBTWHRYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3/c1-6-2-3-7(4-6)9-11-8(5-10)12-13-9/h6-7H,2-5H2,1H3,(H,11,12,13).
What are the key properties of 5-(chloromethyl)-3-(3-methylcyclopentyl)-1H-1,2,4-triazole?
5-(chloromethyl)-3-(3-methylcyclopentyl)-1H-1,2,4-triazole has a molecular weight of 199.68 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(3-methylcyclopentyl)-1H-1,2,4-triazole is sourced from PubChem (CID 79600002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).