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

C12H18ClN3 — CID 107186376

IUPAC3-(chloromethyl)-4-cyclopropyl-5-(2-methylcyclopentyl)-1,2,4-triazole
SMILESCC1CCCC1c1nnc(CCl)n1C1CC1
InChIInChI=1S/C12H18ClN3/c1-8-3-2-4-10(8)12-15-14-11(7-13)16(12)9-5-6-9/h8-10H,2-7H2,1H3
InChIKeyPEBULZVONJWNGW-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.26
Rot. Bonds3

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

3-(chloromethyl)-4-cyclopropyl-5-(2-methylcyclopentyl)-1,2,4-triazole (PubChem CID 107186376) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-(chloromethyl)-4-cyclopropyl-5-(2-methylcyclopentyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-cyclopropyl-5-(2-methylcyclopentyl)-1,2,4-triazole
PubChem CID107186376
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name3-(chloromethyl)-4-cyclopropyl-5-(2-methylcyclopentyl)-1,2,4-triazole
SMILESCC1CCCC1c1nnc(CCl)n1C1CC1
InChIInChI=1S/C12H18ClN3/c1-8-3-2-4-10(8)12-15-14-11(7-13)16(12)9-5-6-9/h8-10H,2-7H2,1H3
InChIKeyPEBULZVONJWNGW-UHFFFAOYSA-N
XLogP3.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.26
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)-4-cyclopropyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazole
CID 115397808
[4-methyl-5-(2-methylcyclopentyl)-1,2,4-triazol-3-yl]methanamine
CID 107186492
3-(chloromethyl)-4-cyclopropyl-5-(2,4,5-trimethyloxolan-3-yl)-1,2,4-triazole
CID 113301930
3-(chloromethyl)-5-(cyclohexylmethyl)-4-cyclopropyl-1,2,4-triazole
CID 115397776
N-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]-N,2-dimethylcyclohexan-1-amine
CID 86803539
3-(chloromethyl)-4-cyclopropyl-5-(ethoxymethyl)-1,2,4-triazole
CID 115397709
4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole
CID 115397972
[5-(2-bicyclo[2.2.1]heptanyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593193
3-(chloromethyl)-4-cyclopropyl-5-(3-methoxypropyl)-1,2,4-triazole
CID 115397748
5-(chloromethyl)-1-(2,3-dimethylcyclohexyl)tetrazole
CID 62736609
(5-cycloheptyl-4-cyclopropyl-1,2,4-triazol-3-yl)methanamine
CID 112593244
3-(chloromethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115397746

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-cyclopropyl-5-(2-methylcyclopentyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-cyclopropyl-5-(2-methylcyclopentyl)-1,2,4-triazole (CID 107186376) is 3-(chloromethyl)-4-cyclopropyl-5-(2-methylcyclopentyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-cyclopropyl-5-(2-methylcyclopentyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-cyclopropyl-5-(2-methylcyclopentyl)-1,2,4-triazole is CC1CCCC1c1nnc(CCl)n1C1CC1.
What is the InChIKey of 3-(chloromethyl)-4-cyclopropyl-5-(2-methylcyclopentyl)-1,2,4-triazole?
The InChIKey is PEBULZVONJWNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-8-3-2-4-10(8)12-15-14-11(7-13)16(12)9-5-6-9/h8-10H,2-7H2,1H3.
What are the key properties of 3-(chloromethyl)-4-cyclopropyl-5-(2-methylcyclopentyl)-1,2,4-triazole?
3-(chloromethyl)-4-cyclopropyl-5-(2-methylcyclopentyl)-1,2,4-triazole has a molecular weight of 239.75 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-cyclopropyl-5-(2-methylcyclopentyl)-1,2,4-triazole is sourced from PubChem (CID 107186376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).