1-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-ol

C18H17F3N4OS — CID 166266400

IUPAC1-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-ol
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cnc(C2(O)CCC2)n1
InChIInChI=1S/C18H17F3N4OS/c1-11-14(9-25-10-22-16(24-25)17(26)7-2-8-17)27-15(23-11)12-3-5-13(6-4-12)18(19,20)21/h3-6,10,26H,2,7-9H2,1H3
InChIKeyMRDTWRVPLVQMJQ-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.15
Rot. Bonds4

About 1-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-ol

1-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-ol (PubChem CID 166266400) has the molecular formula C18H17F3N4OS and a molecular weight of 394.42 g/mol. Its IUPAC name is 1-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-ol
PubChem CID166266400
Molecular FormulaC18H17F3N4OS
Molecular Weight394.42 g/mol
Exact Mass394.11
IUPAC Name1-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-ol
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cnc(C2(O)CCC2)n1
InChIInChI=1S/C18H17F3N4OS/c1-11-14(9-25-10-22-16(24-25)17(26)7-2-8-17)27-15(23-11)12-3-5-13(6-4-12)18(19,20)21/h3-6,10,26H,2,7-9H2,1H3
InChIKeyMRDTWRVPLVQMJQ-UHFFFAOYSA-N
XLogP4.15
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-ol?
The IUPAC name of 1-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-ol (CID 166266400) is 1-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-ol is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cnc(C2(O)CCC2)n1.
What is the InChIKey of 1-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-ol?
The InChIKey is MRDTWRVPLVQMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4OS/c1-11-14(9-25-10-22-16(24-25)17(26)7-2-8-17)27-15(23-11)12-3-5-13(6-4-12)18(19,20)21/h3-6,10,26H,2,7-9H2,1H3.
What are the key properties of 1-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-ol?
1-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-ol has a molecular weight of 394.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-ol is sourced from PubChem (CID 166266400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).