2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol

C22H21N3OS — CID 2812944

IUPAC2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol
SMILESCc1ccc(C(O)CSc2nnc(-c3ccc4ccccc4c3)n2C)cc1
InChIInChI=1S/C22H21N3OS/c1-15-7-9-17(10-8-15)20(26)14-27-22-24-23-21(25(22)2)19-12-11-16-5-3-4-6-18(16)13-19/h3-13,20,26H,14H2,1-2H3
InChIKeyPSDFODMXUXXZBQ-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.77
Rot. Bonds5

About 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol

2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol (PubChem CID 2812944) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol.

Molecular Properties

Compound Name2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol
PubChem CID2812944
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol
SMILESCc1ccc(C(O)CSc2nnc(-c3ccc4ccccc4c3)n2C)cc1
InChIInChI=1S/C22H21N3OS/c1-15-7-9-17(10-8-15)20(26)14-27-22-24-23-21(25(22)2)19-12-11-16-5-3-4-6-18(16)13-19/h3-13,20,26H,14H2,1-2H3
InChIKeyPSDFODMXUXXZBQ-UHFFFAOYSA-N
XLogP4.77
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol?
The IUPAC name of 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol (CID 2812944) is 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol.
What is the SMILES notation for 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol?
The canonical SMILES for 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol is Cc1ccc(C(O)CSc2nnc(-c3ccc4ccccc4c3)n2C)cc1.
What is the InChIKey of 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol?
The InChIKey is PSDFODMXUXXZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-15-7-9-17(10-8-15)20(26)14-27-22-24-23-21(25(22)2)19-12-11-16-5-3-4-6-18(16)13-19/h3-13,20,26H,14H2,1-2H3.
What are the key properties of 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol?
2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol has a molecular weight of 375.50 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanol is sourced from PubChem (CID 2812944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).