3-chloro-4-[(4-ethylcyclohexyl)methyl]-5-methyl-1,2,4-triazole

C12H20ClN3 — CID 63388959

IUPAC3-chloro-4-[(4-ethylcyclohexyl)methyl]-5-methyl-1,2,4-triazole
SMILESCCC1CCC(Cn2c(C)nnc2Cl)CC1
InChIInChI=1S/C12H20ClN3/c1-3-10-4-6-11(7-5-10)8-16-9(2)14-15-12(16)13/h10-11H,3-8H2,1-2H3
InChIKeyCGAYCBAOAZQAKX-UHFFFAOYSA-N
MW241.77 g/mol
LogP3.46
Rot. Bonds3

About 3-chloro-4-[(4-ethylcyclohexyl)methyl]-5-methyl-1,2,4-triazole

3-chloro-4-[(4-ethylcyclohexyl)methyl]-5-methyl-1,2,4-triazole (PubChem CID 63388959) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is 3-chloro-4-[(4-ethylcyclohexyl)methyl]-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[(4-ethylcyclohexyl)methyl]-5-methyl-1,2,4-triazole
PubChem CID63388959
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC Name3-chloro-4-[(4-ethylcyclohexyl)methyl]-5-methyl-1,2,4-triazole
SMILESCCC1CCC(Cn2c(C)nnc2Cl)CC1
InChIInChI=1S/C12H20ClN3/c1-3-10-4-6-11(7-5-10)8-16-9(2)14-15-12(16)13/h10-11H,3-8H2,1-2H3
InChIKeyCGAYCBAOAZQAKX-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-ethylcyclohexyl)methyl]-5-methyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[(4-ethylcyclohexyl)methyl]-5-methyl-1,2,4-triazole (CID 63388959) is 3-chloro-4-[(4-ethylcyclohexyl)methyl]-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[(4-ethylcyclohexyl)methyl]-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[(4-ethylcyclohexyl)methyl]-5-methyl-1,2,4-triazole is CCC1CCC(Cn2c(C)nnc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[(4-ethylcyclohexyl)methyl]-5-methyl-1,2,4-triazole?
The InChIKey is CGAYCBAOAZQAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3/c1-3-10-4-6-11(7-5-10)8-16-9(2)14-15-12(16)13/h10-11H,3-8H2,1-2H3.
What are the key properties of 3-chloro-4-[(4-ethylcyclohexyl)methyl]-5-methyl-1,2,4-triazole?
3-chloro-4-[(4-ethylcyclohexyl)methyl]-5-methyl-1,2,4-triazole has a molecular weight of 241.77 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-ethylcyclohexyl)methyl]-5-methyl-1,2,4-triazole is sourced from PubChem (CID 63388959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).