5-chloro-1-[2-(2-methylphenyl)ethyl]-4-octyltriazole

C19H28ClN3 — CID 135020686

IUPAC5-chloro-1-[2-(2-methylphenyl)ethyl]-4-octyltriazole
SMILESCCCCCCCCc1nnn(CCc2ccccc2C)c1Cl
InChIInChI=1S/C19H28ClN3/c1-3-4-5-6-7-8-13-18-19(20)23(22-21-18)15-14-17-12-10-9-11-16(17)2/h9-12H,3-8,13-15H2,1-2H3
InChIKeyURXGTLDACRKAGS-UHFFFAOYSA-N
MW333.91 g/mol
LogP5.39
Rot. Bonds10

About 5-chloro-1-[2-(2-methylphenyl)ethyl]-4-octyltriazole

5-chloro-1-[2-(2-methylphenyl)ethyl]-4-octyltriazole (PubChem CID 135020686) has the molecular formula C19H28ClN3 and a molecular weight of 333.91 g/mol. Its IUPAC name is 5-chloro-1-[2-(2-methylphenyl)ethyl]-4-octyltriazole.

Molecular Properties

Compound Name5-chloro-1-[2-(2-methylphenyl)ethyl]-4-octyltriazole
PubChem CID135020686
Molecular FormulaC19H28ClN3
Molecular Weight333.91 g/mol
Exact Mass333.20
IUPAC Name5-chloro-1-[2-(2-methylphenyl)ethyl]-4-octyltriazole
SMILESCCCCCCCCc1nnn(CCc2ccccc2C)c1Cl
InChIInChI=1S/C19H28ClN3/c1-3-4-5-6-7-8-13-18-19(20)23(22-21-18)15-14-17-12-10-9-11-16(17)2/h9-12H,3-8,13-15H2,1-2H3
InChIKeyURXGTLDACRKAGS-UHFFFAOYSA-N
XLogP5.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.91
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
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1-benzyl-4-butyl-5-(2-methylphenyl)triazole
CID 102474944
1-butyl-2-methylbenzene;ethane;propane
CID 142102479
1-(2-methylphenyl)decan-3-ol
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4-butyl-5-methyl-1-propyltriazole
CID 69381876
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2-(2-methylphenyl)ethyl]-4-octyltriazole?
The IUPAC name of 5-chloro-1-[2-(2-methylphenyl)ethyl]-4-octyltriazole (CID 135020686) is 5-chloro-1-[2-(2-methylphenyl)ethyl]-4-octyltriazole.
What is the SMILES notation for 5-chloro-1-[2-(2-methylphenyl)ethyl]-4-octyltriazole?
The canonical SMILES for 5-chloro-1-[2-(2-methylphenyl)ethyl]-4-octyltriazole is CCCCCCCCc1nnn(CCc2ccccc2C)c1Cl.
What is the InChIKey of 5-chloro-1-[2-(2-methylphenyl)ethyl]-4-octyltriazole?
The InChIKey is URXGTLDACRKAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3/c1-3-4-5-6-7-8-13-18-19(20)23(22-21-18)15-14-17-12-10-9-11-16(17)2/h9-12H,3-8,13-15H2,1-2H3.
What are the key properties of 5-chloro-1-[2-(2-methylphenyl)ethyl]-4-octyltriazole?
5-chloro-1-[2-(2-methylphenyl)ethyl]-4-octyltriazole has a molecular weight of 333.91 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-(2-methylphenyl)ethyl]-4-octyltriazole is sourced from PubChem (CID 135020686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).