4-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

C19H15F3N6O2S2 — CID 3362758

IUPAC4-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCc1cc(C(F)(F)F)n(-c2nc(-c3nnc(SCc4ccc(C(=O)O)cc4)n3C)cs2)n1
InChIInChI=1S/C19H15F3N6O2S2/c1-10-7-14(19(20,21)22)28(26-10)17-23-13(9-32-17)15-24-25-18(27(15)2)31-8-11-3-5-12(6-4-11)16(29)30/h3-7,9H,8H2,1-2H3,(H,29,30)
InChIKeyOMYOZMKBCFYJMP-UHFFFAOYSA-N
MW480.50 g/mol
LogP4.44
Rot. Bonds6

About 4-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

4-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (PubChem CID 3362758) has the molecular formula C19H15F3N6O2S2 and a molecular weight of 480.50 g/mol. Its IUPAC name is 4-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
PubChem CID3362758
Molecular FormulaC19H15F3N6O2S2
Molecular Weight480.50 g/mol
Exact Mass480.07
IUPAC Name4-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
SMILESCc1cc(C(F)(F)F)n(-c2nc(-c3nnc(SCc4ccc(C(=O)O)cc4)n3C)cs2)n1
InChIInChI=1S/C19H15F3N6O2S2/c1-10-7-14(19(20,21)22)28(26-10)17-23-13(9-32-17)15-24-25-18(27(15)2)31-8-11-3-5-12(6-4-11)16(29)30/h3-7,9H,8H2,1-2H3,(H,29,30)
InChIKeyOMYOZMKBCFYJMP-UHFFFAOYSA-N
XLogP4.44
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

2-methyl-4-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole
CID 2744068
4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45306923
4-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole
CID 3784881
4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 933498
4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 4694138
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
acetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 154903952
4-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 1239283
3-[(4-chlorophenyl)methylsulfanyl]-4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole
CID 17383799
4-[4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]thiadiazole
CID 2739508
4-methyl-3-thiophen-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2001525
4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 28913977

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid (CID 3362758) is 4-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is Cc1cc(C(F)(F)F)n(-c2nc(-c3nnc(SCc4ccc(C(=O)O)cc4)n3C)cs2)n1.
What is the InChIKey of 4-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
The InChIKey is OMYOZMKBCFYJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O2S2/c1-10-7-14(19(20,21)22)28(26-10)17-23-13(9-32-17)15-24-25-18(27(15)2)31-8-11-3-5-12(6-4-11)16(29)30/h3-7,9H,8H2,1-2H3,(H,29,30).
What are the key properties of 4-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid?
4-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid has a molecular weight of 480.50 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 3362758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).