1-[2,4-dimethyl-5-(4-propylcyclohexyl)pentan-2-yl]-4-propyltriazole

C21H39N3 — CID 130332849

IUPAC1-[2,4-dimethyl-5-(4-propylcyclohexyl)pentan-2-yl]-4-propyltriazole
SMILESCCCc1cn(C(C)(C)CC(C)CC2CCC(CCC)CC2)nn1
InChIInChI=1S/C21H39N3/c1-6-8-18-10-12-19(13-11-18)14-17(3)15-21(4,5)24-16-20(9-7-2)22-23-24/h16-19H,6-15H2,1-5H3
InChIKeyJIXPSDZSUSQGAZ-UHFFFAOYSA-N
MW333.56 g/mol
LogP5.99
Rot. Bonds9

About 1-[2,4-dimethyl-5-(4-propylcyclohexyl)pentan-2-yl]-4-propyltriazole

1-[2,4-dimethyl-5-(4-propylcyclohexyl)pentan-2-yl]-4-propyltriazole (PubChem CID 130332849) has the molecular formula C21H39N3 and a molecular weight of 333.56 g/mol. Its IUPAC name is 1-[2,4-dimethyl-5-(4-propylcyclohexyl)pentan-2-yl]-4-propyltriazole.

Molecular Properties

Compound Name1-[2,4-dimethyl-5-(4-propylcyclohexyl)pentan-2-yl]-4-propyltriazole
PubChem CID130332849
Molecular FormulaC21H39N3
Molecular Weight333.56 g/mol
Exact Mass333.31
IUPAC Name1-[2,4-dimethyl-5-(4-propylcyclohexyl)pentan-2-yl]-4-propyltriazole
SMILESCCCc1cn(C(C)(C)CC(C)CC2CCC(CCC)CC2)nn1
InChIInChI=1S/C21H39N3/c1-6-8-18-10-12-19(13-11-18)14-17(3)15-21(4,5)24-16-20(9-7-2)22-23-24/h16-19H,6-15H2,1-5H3
InChIKeyJIXPSDZSUSQGAZ-UHFFFAOYSA-N
XLogP5.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-5-(4-propylcyclohexyl)pentan-2-yl]-4-propyltriazole?
The IUPAC name of 1-[2,4-dimethyl-5-(4-propylcyclohexyl)pentan-2-yl]-4-propyltriazole (CID 130332849) is 1-[2,4-dimethyl-5-(4-propylcyclohexyl)pentan-2-yl]-4-propyltriazole.
What is the SMILES notation for 1-[2,4-dimethyl-5-(4-propylcyclohexyl)pentan-2-yl]-4-propyltriazole?
The canonical SMILES for 1-[2,4-dimethyl-5-(4-propylcyclohexyl)pentan-2-yl]-4-propyltriazole is CCCc1cn(C(C)(C)CC(C)CC2CCC(CCC)CC2)nn1.
What is the InChIKey of 1-[2,4-dimethyl-5-(4-propylcyclohexyl)pentan-2-yl]-4-propyltriazole?
The InChIKey is JIXPSDZSUSQGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3/c1-6-8-18-10-12-19(13-11-18)14-17(3)15-21(4,5)24-16-20(9-7-2)22-23-24/h16-19H,6-15H2,1-5H3.
What are the key properties of 1-[2,4-dimethyl-5-(4-propylcyclohexyl)pentan-2-yl]-4-propyltriazole?
1-[2,4-dimethyl-5-(4-propylcyclohexyl)pentan-2-yl]-4-propyltriazole has a molecular weight of 333.56 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-5-(4-propylcyclohexyl)pentan-2-yl]-4-propyltriazole is sourced from PubChem (CID 130332849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).