3-chloro-4-(2,3-dimethylcyclohexyl)-5-propyl-1,2,4-triazole

C13H22ClN3 — CID 63384394

IUPAC3-chloro-4-(2,3-dimethylcyclohexyl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1C1CCCC(C)C1C
InChIInChI=1S/C13H22ClN3/c1-4-6-12-15-16-13(14)17(12)11-8-5-7-9(2)10(11)3/h9-11H,4-8H2,1-3H3
InChIKeyAGUIFDVSDBOOBO-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.88
Rot. Bonds3

About 3-chloro-4-(2,3-dimethylcyclohexyl)-5-propyl-1,2,4-triazole

3-chloro-4-(2,3-dimethylcyclohexyl)-5-propyl-1,2,4-triazole (PubChem CID 63384394) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 3-chloro-4-(2,3-dimethylcyclohexyl)-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(2,3-dimethylcyclohexyl)-5-propyl-1,2,4-triazole
PubChem CID63384394
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name3-chloro-4-(2,3-dimethylcyclohexyl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1C1CCCC(C)C1C
InChIInChI=1S/C13H22ClN3/c1-4-6-12-15-16-13(14)17(12)11-8-5-7-9(2)10(11)3/h9-11H,4-8H2,1-3H3
InChIKeyAGUIFDVSDBOOBO-UHFFFAOYSA-N
XLogP3.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,3-dimethylcyclohexyl)-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(2,3-dimethylcyclohexyl)-5-propyl-1,2,4-triazole (CID 63384394) is 3-chloro-4-(2,3-dimethylcyclohexyl)-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(2,3-dimethylcyclohexyl)-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(2,3-dimethylcyclohexyl)-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1C1CCCC(C)C1C.
What is the InChIKey of 3-chloro-4-(2,3-dimethylcyclohexyl)-5-propyl-1,2,4-triazole?
The InChIKey is AGUIFDVSDBOOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-4-6-12-15-16-13(14)17(12)11-8-5-7-9(2)10(11)3/h9-11H,4-8H2,1-3H3.
What are the key properties of 3-chloro-4-(2,3-dimethylcyclohexyl)-5-propyl-1,2,4-triazole?
3-chloro-4-(2,3-dimethylcyclohexyl)-5-propyl-1,2,4-triazole has a molecular weight of 255.79 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,3-dimethylcyclohexyl)-5-propyl-1,2,4-triazole is sourced from PubChem (CID 63384394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).