2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,1-diol

C18H18F3N3O2S — CID 131977032

IUPAC2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,1-diol
SMILESCc1ccc(-n2c(SC(C)(C)C(O)O)nnc2C(F)(F)F)c2ccccc12
InChIInChI=1S/C18H18F3N3O2S/c1-10-8-9-13(12-7-5-4-6-11(10)12)24-14(18(19,20)21)22-23-16(24)27-17(2,3)15(25)26/h4-9,15,25-26H,1-3H3
InChIKeyDKHIBNNCFQSXCU-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.93
Rot. Bonds4

About 2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,1-diol

2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,1-diol (PubChem CID 131977032) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is 2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,1-diol.

Molecular Properties

Compound Name2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,1-diol
PubChem CID131977032
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC Name2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,1-diol
SMILESCc1ccc(-n2c(SC(C)(C)C(O)O)nnc2C(F)(F)F)c2ccccc12
InChIInChI=1S/C18H18F3N3O2S/c1-10-8-9-13(12-7-5-4-6-11(10)12)24-14(18(19,20)21)22-23-16(24)27-17(2,3)15(25)26/h4-9,15,25-26H,1-3H3
InChIKeyDKHIBNNCFQSXCU-UHFFFAOYSA-N
XLogP3.93
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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
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-[[2-Methyl-2-[[4-(4-propan-2-ylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]acetic acid
CID 57811313
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
2-(5-(fluoromethyl)-4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4H-1,2,4-triazol-3-ylthio)acetic acid
CID 57811363
1-[[4-(4-Methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclobutane-1-carboxylic acid
CID 57811372

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,1-diol?
The IUPAC name of 2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,1-diol (CID 131977032) is 2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,1-diol.
What is the SMILES notation for 2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,1-diol?
The canonical SMILES for 2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,1-diol is Cc1ccc(-n2c(SC(C)(C)C(O)O)nnc2C(F)(F)F)c2ccccc12.
What is the InChIKey of 2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,1-diol?
The InChIKey is DKHIBNNCFQSXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c1-10-8-9-13(12-7-5-4-6-11(10)12)24-14(18(19,20)21)22-23-16(24)27-17(2,3)15(25)26/h4-9,15,25-26H,1-3H3.
What are the key properties of 2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,1-diol?
2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,1-diol has a molecular weight of 397.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-(4-methylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,1-diol is sourced from PubChem (CID 131977032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).