3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole

C14H24ClN3 — CID 115398397

IUPAC3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
SMILESCn1c(CCl)nnc1C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H24ClN3/c1-14(2,3)11-7-5-10(6-8-11)13-17-16-12(9-15)18(13)4/h10-11H,5-9H2,1-4H3
InChIKeyJEYQTOLTBGLVSA-UHFFFAOYSA-N
MW269.82 g/mol
LogP3.87
Rot. Bonds2

About 3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole

3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole (PubChem CID 115398397) has the molecular formula C14H24ClN3 and a molecular weight of 269.82 g/mol. Its IUPAC name is 3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
PubChem CID115398397
Molecular FormulaC14H24ClN3
Molecular Weight269.82 g/mol
Exact Mass269.17
IUPAC Name3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
SMILESCn1c(CCl)nnc1C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H24ClN3/c1-14(2,3)11-7-5-10(6-8-11)13-17-16-12(9-15)18(13)4/h10-11H,5-9H2,1-4H3
InChIKeyJEYQTOLTBGLVSA-UHFFFAOYSA-N
XLogP3.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 53.87
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-methyl-5-(oxolan-3-yl)-1,2,4-triazole
CID 115398528
3-(4-tert-butylcyclohexyl)-4-methyl-1,2,4-triazole
CID 115395347
3-(bromomethyl)-5-(4-tert-butylcyclohexyl)-4-cyclopropyl-1,2,4-triazole
CID 115399177
3-(chloromethyl)-5-cyclopropyl-4-propyl-1,2,4-triazole
CID 115398261
4-tert-butyl-3-(chloromethyl)-5-cyclobutyl-1,2,4-triazole
CID 115397972
[5-(4-tert-butylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 115397251
[5-(4-tert-butylcyclohexyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944223
(5-cyclooctyl-4-methyl-1,2,4-triazol-3-yl)methanol
CID 115396998
3-(4-tert-butylcyclohexyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389781
3-(chloromethyl)-5-cycloheptyl-4-(2-methylpropyl)-1,2,4-triazole
CID 115398555
3-(4-tert-butylcyclohexyl)-7-chloro-[1,2,4]triazolo[4,3-c]pyrimidine
CID 62719247
3-(chloromethyl)-5-cyclopentyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397530

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole (CID 115398397) is 3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole is Cn1c(CCl)nnc1C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole?
The InChIKey is JEYQTOLTBGLVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3/c1-14(2,3)11-7-5-10(6-8-11)13-17-16-12(9-15)18(13)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole?
3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole has a molecular weight of 269.82 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylcyclohexyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 115398397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).