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

C12H20ClN3 — CID 115397580

IUPAC3-(chloromethyl)-5-(1-methylcyclopentyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CCl)nnc1C1(C)CCCC1
InChIInChI=1S/C12H20ClN3/c1-9(2)16-10(8-13)14-15-11(16)12(3)6-4-5-7-12/h9H,4-8H2,1-3H3
InChIKeyPCJYJAUZDFCKMN-UHFFFAOYSA-N
MW241.77 g/mol
LogP3.43
Rot. Bonds3

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

3-(chloromethyl)-5-(1-methylcyclopentyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 115397580) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(1-methylcyclopentyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(1-methylcyclopentyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID115397580
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC Name3-(chloromethyl)-5-(1-methylcyclopentyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CCl)nnc1C1(C)CCCC1
InChIInChI=1S/C12H20ClN3/c1-9(2)16-10(8-13)14-15-11(16)12(3)6-4-5-7-12/h9H,4-8H2,1-3H3
InChIKeyPCJYJAUZDFCKMN-UHFFFAOYSA-N
XLogP3.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-5-(2-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 115397644
3-(chloromethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole
CID 106829442
3-(chloromethyl)-5-(1-ethylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113302199
3-(bromomethyl)-5-(1-methylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 106829451
3-(chloromethyl)-5-(cycloheptylmethyl)-4-propan-2-yl-1,2,4-triazole
CID 114459446
3-(1-methylcyclopentyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395553
3-(1-adamantylmethyl)-5-(chloromethyl)-4-propan-2-yl-1,2,4-triazole
CID 115397576
[4-ethyl-5-(1-methylcyclopentyl)-1,2,4-triazol-3-yl]methanol
CID 115396722
3-(chloromethyl)-5-pentan-3-yl-4-propan-2-yl-1,2,4-triazole
CID 115397570
[4-tert-butyl-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]methanol
CID 106829425
3-(bromomethyl)-5-(1-methylcyclohexyl)-4-propyl-1,2,4-triazole
CID 106829449
3-(chloromethyl)-5-(3-ethoxypropyl)-4-propan-2-yl-1,2,4-triazole
CID 115397666

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(1-methylcyclopentyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(1-methylcyclopentyl)-4-propan-2-yl-1,2,4-triazole (CID 115397580) is 3-(chloromethyl)-5-(1-methylcyclopentyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(1-methylcyclopentyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(1-methylcyclopentyl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1c(CCl)nnc1C1(C)CCCC1.
What is the InChIKey of 3-(chloromethyl)-5-(1-methylcyclopentyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is PCJYJAUZDFCKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3/c1-9(2)16-10(8-13)14-15-11(16)12(3)6-4-5-7-12/h9H,4-8H2,1-3H3.
What are the key properties of 3-(chloromethyl)-5-(1-methylcyclopentyl)-4-propan-2-yl-1,2,4-triazole?
3-(chloromethyl)-5-(1-methylcyclopentyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 241.77 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(1-methylcyclopentyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 115397580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).