4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole

C19H27N3OS — CID 21373727

IUPAC4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCc1ccc(OCCSc2nnc(C)n2C2CCCCC2)cc1C
InChIInChI=1S/C19H27N3OS/c1-14-9-10-18(13-15(14)2)23-11-12-24-19-21-20-16(3)22(19)17-7-5-4-6-8-17/h9-10,13,17H,4-8,11-12H2,1-3H3
InChIKeyPBURDNJEAWNHDZ-UHFFFAOYSA-N
MW345.51 g/mol
LogP4.88
Rot. Bonds6

About 4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole

4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole (PubChem CID 21373727) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is 4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
PubChem CID21373727
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCc1ccc(OCCSc2nnc(C)n2C2CCCCC2)cc1C
InChIInChI=1S/C19H27N3OS/c1-14-9-10-18(13-15(14)2)23-11-12-24-19-21-20-16(3)22(19)17-7-5-4-6-8-17/h9-10,13,17H,4-8,11-12H2,1-3H3
InChIKeyPBURDNJEAWNHDZ-UHFFFAOYSA-N
XLogP4.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole?
The IUPAC name of 4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole (CID 21373727) is 4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole is Cc1ccc(OCCSc2nnc(C)n2C2CCCCC2)cc1C.
What is the InChIKey of 4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole?
The InChIKey is PBURDNJEAWNHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-14-9-10-18(13-15(14)2)23-11-12-24-19-21-20-16(3)22(19)17-7-5-4-6-8-17/h9-10,13,17H,4-8,11-12H2,1-3H3.
What are the key properties of 4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole?
4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole has a molecular weight of 345.51 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole is sourced from PubChem (CID 21373727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).