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

C11H18ClN3 — CID 103167602

IUPAC3-(chloromethyl)-5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CCl)nnc1CC1CCC1
InChIInChI=1S/C11H18ClN3/c1-8(2)15-10(6-9-4-3-5-9)13-14-11(15)7-12/h8-9H,3-7H2,1-2H3
InChIKeyDMJRSYIJJLZFHO-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.94
Rot. Bonds4

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

3-(chloromethyl)-5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 103167602) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID103167602
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC Name3-(chloromethyl)-5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CCl)nnc1CC1CCC1
InChIInChI=1S/C11H18ClN3/c1-8(2)15-10(6-9-4-3-5-9)13-14-11(15)7-12/h8-9H,3-7H2,1-2H3
InChIKeyDMJRSYIJJLZFHO-UHFFFAOYSA-N
XLogP2.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.94
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-cyclobutyl-4-methyl-4H-1,2,4-triazole hydrochloride
CID 75480554
3-(Chloromethyl)-4-cyclopropyl-5-(4,4-difluorocyclohexyl)-1,2,4-triazole
CID 81934618
3-(Chloromethyl)-4-ethyl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81934741
3-(Chloromethyl)-5-(4,4-difluorocyclohexyl)-4-ethyl-1,2,4-triazole
CID 81934790
3-(Chloromethyl)-4-propyl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81934896
3-(Chloromethyl)-5-(4,4-difluorocyclohexyl)-4-propyl-1,2,4-triazole
CID 81934945
3-(Chloromethyl)-5-(4,4-difluorocyclohexyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 81935128
3-(Chloromethyl)-4-propan-2-yl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81935165
3-(Chloromethyl)-5-(4,4-difluorocyclohexyl)-4-propan-2-yl-1,2,4-triazole
CID 81935213
3-(Chloromethyl)-4-propan-2-yl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81935266
3-(Chloromethyl)-4-(2-methylpropyl)-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 81935492
3-(Chloromethyl)-4-propan-2-yl-5-[2-(trifluoromethyl)cyclohexyl]-1,2,4-triazole
CID 104622989

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole (CID 103167602) is 3-(chloromethyl)-5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1c(CCl)nnc1CC1CCC1.
What is the InChIKey of 3-(chloromethyl)-5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is DMJRSYIJJLZFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3/c1-8(2)15-10(6-9-4-3-5-9)13-14-11(15)7-12/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-(chloromethyl)-5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole?
3-(chloromethyl)-5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 227.74 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(cyclobutylmethyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 103167602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).