methanol;2-[[4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde

C17H20F3N3O2S — CID 143955247

IUPACmethanol;2-[[4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde
SMILESCO.Cc1ccc(-n2c(SCC=O)nnc2C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C16H16F3N3OS.CH4O/c1-10-6-7-13(12-5-3-2-4-11(10)12)22-14(16(17,18)19)20-21-15(22)24-9-8-23;1-2/h6-8H,2-5,9H2,1H3;2H,1H3
InChIKeyRLCSFBWCRWYDAX-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.37
Rot. Bonds4

About methanol;2-[[4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde

methanol;2-[[4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde (PubChem CID 143955247) has the molecular formula C17H20F3N3O2S and a molecular weight of 387.43 g/mol. Its IUPAC name is methanol;2-[[4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde.

Molecular Properties

Compound Namemethanol;2-[[4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde
PubChem CID143955247
Molecular FormulaC17H20F3N3O2S
Molecular Weight387.43 g/mol
Exact Mass387.12
IUPAC Namemethanol;2-[[4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde
SMILESCO.Cc1ccc(-n2c(SCC=O)nnc2C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C16H16F3N3OS.CH4O/c1-10-6-7-13(12-5-3-2-4-11(10)12)22-14(16(17,18)19)20-21-15(22)24-9-8-23;1-2/h6-8H,2-5,9H2,1H3;2H,1H3
InChIKeyRLCSFBWCRWYDAX-UHFFFAOYSA-N
XLogP3.37
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-Methylsulfanyl-4-(3,4,5-trimethylphenyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 146037590
2-{[4-[3,5-bis(trifluoromethyl)phenyl]-5-(1-naphthylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 2732002
3-(5-Methylsulfanyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)propan-1-ol
CID 155461385
N-(2,3-Dimethylphenyl)-2-((4-(2,4-dimethylphenyl)-5-methyl-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 3848764
2-{[4-(3,4-dimethylphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio}-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1319628
2-[[4-(4-Fluorophenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 12674119
2-(5-(difluoromethyl)-4-(4-ethylnaphthalen-1-yl)-4H-1,2,4-triazol-3-ylthio)acetic acid
CID 46178763
2-Methyl-2-[[4-(4-propan-2-ylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 57811328
1-[[4-(4-Methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclobutane-1-carboxylic acid
CID 57811333
2-(4-(4-cyclopropylnaphthalen-1-yl)-5-(trifluoromethyl)-4H-1,2,4-triazol-3-ylthio)-2-methylpropanoic acid
CID 57811337
2-Methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 57811351
ethyl 2-(5-(difluoromethyl)-4-(4-ethylnaphthalen-1-yl)-4H-1,2,4-triazol-3-ylthio)acetate
CID 57811355

Frequently Asked Questions

What is the IUPAC name of methanol;2-[[4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde?
The IUPAC name of methanol;2-[[4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde (CID 143955247) is methanol;2-[[4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde.
What is the SMILES notation for methanol;2-[[4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde?
The canonical SMILES for methanol;2-[[4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde is CO.Cc1ccc(-n2c(SCC=O)nnc2C(F)(F)F)c2c1CCCC2.
What is the InChIKey of methanol;2-[[4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde?
The InChIKey is RLCSFBWCRWYDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3OS.CH4O/c1-10-6-7-13(12-5-3-2-4-11(10)12)22-14(16(17,18)19)20-21-15(22)24-9-8-23;1-2/h6-8H,2-5,9H2,1H3;2H,1H3.
What are the key properties of methanol;2-[[4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde?
methanol;2-[[4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde has a molecular weight of 387.43 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-[[4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde is sourced from PubChem (CID 143955247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).