2-[[4-(4,7-dimethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropane-1,1-diol

C19H20F3N3O2S — CID 131977031

IUPAC2-[[4-(4,7-dimethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropane-1,1-diol
SMILESCc1ccc2c(C)ccc(-n3c(SC(C)(C)C(O)O)nnc3C(F)(F)F)c2c1
InChIInChI=1S/C19H20F3N3O2S/c1-10-5-7-12-11(2)6-8-14(13(12)9-10)25-15(19(20,21)22)23-24-17(25)28-18(3,4)16(26)27/h5-9,16,26-27H,1-4H3
InChIKeyRJSVLFCISHIGCX-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.24
Rot. Bonds4

About 2-[[4-(4,7-dimethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropane-1,1-diol

2-[[4-(4,7-dimethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropane-1,1-diol (PubChem CID 131977031) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[[4-(4,7-dimethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropane-1,1-diol.

Molecular Properties

Compound Name2-[[4-(4,7-dimethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropane-1,1-diol
PubChem CID131977031
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC Name2-[[4-(4,7-dimethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropane-1,1-diol
SMILESCc1ccc2c(C)ccc(-n3c(SC(C)(C)C(O)O)nnc3C(F)(F)F)c2c1
InChIInChI=1S/C19H20F3N3O2S/c1-10-5-7-12-11(2)6-8-14(13(12)9-10)25-15(19(20,21)22)23-24-17(25)28-18(3,4)16(26)27/h5-9,16,26-27H,1-4H3
InChIKeyRJSVLFCISHIGCX-UHFFFAOYSA-N
XLogP4.24
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.24
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-(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
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
ethyl 2-(5-(fluoromethyl)-4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-4H-1,2,4-triazol-3-ylthio)acetate
CID 57811378
2-[[5-(Difluoromethyl)-4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 57811381

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4,7-dimethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropane-1,1-diol?
The IUPAC name of 2-[[4-(4,7-dimethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropane-1,1-diol (CID 131977031) is 2-[[4-(4,7-dimethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropane-1,1-diol.
What is the SMILES notation for 2-[[4-(4,7-dimethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropane-1,1-diol?
The canonical SMILES for 2-[[4-(4,7-dimethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropane-1,1-diol is Cc1ccc2c(C)ccc(-n3c(SC(C)(C)C(O)O)nnc3C(F)(F)F)c2c1.
What is the InChIKey of 2-[[4-(4,7-dimethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropane-1,1-diol?
The InChIKey is RJSVLFCISHIGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c1-10-5-7-12-11(2)6-8-14(13(12)9-10)25-15(19(20,21)22)23-24-17(25)28-18(3,4)16(26)27/h5-9,16,26-27H,1-4H3.
What are the key properties of 2-[[4-(4,7-dimethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropane-1,1-diol?
2-[[4-(4,7-dimethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropane-1,1-diol has a molecular weight of 411.45 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4,7-dimethylnaphthalen-1-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropane-1,1-diol is sourced from PubChem (CID 131977031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).