5-[[2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfanyl]-2H-triazole-4-carboxylic acid

C13H6ClF3N4O3S2 — CID 155250208

IUPAC5-[[2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfanyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1Sc1csc(-c2ccc(OC(F)(F)F)c(Cl)c2)n1
InChIInChI=1S/C13H6ClF3N4O3S2/c14-6-3-5(1-2-7(6)24-13(15,16)17)10-18-8(4-25-10)26-11-9(12(22)23)19-21-20-11/h1-4H,(H,22,23)(H,19,20,21)
InChIKeyDDUPEJIXPFIFDJ-UHFFFAOYSA-N
MW422.80 g/mol
LogP4.33
Rot. Bonds5

About 5-[[2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfanyl]-2H-triazole-4-carboxylic acid

5-[[2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfanyl]-2H-triazole-4-carboxylic acid (PubChem CID 155250208) has the molecular formula C13H6ClF3N4O3S2 and a molecular weight of 422.80 g/mol. Its IUPAC name is 5-[[2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfanyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfanyl]-2H-triazole-4-carboxylic acid
PubChem CID155250208
Molecular FormulaC13H6ClF3N4O3S2
Molecular Weight422.80 g/mol
Exact Mass421.95
IUPAC Name5-[[2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfanyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1Sc1csc(-c2ccc(OC(F)(F)F)c(Cl)c2)n1
InChIInChI=1S/C13H6ClF3N4O3S2/c14-6-3-5(1-2-7(6)24-13(15,16)17)10-18-8(4-25-10)26-11-9(12(22)23)19-21-20-11/h1-4H,(H,22,23)(H,19,20,21)
InChIKeyDDUPEJIXPFIFDJ-UHFFFAOYSA-N
XLogP4.33
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.80
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazole
CID 175748253
5-[[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]amino]-2H-triazole-4-carboxylic acid
CID 155415528
4-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid
CID 134142257
5-(3,4-dichlorophenyl)-2H-triazole-4-carboxylic acid
CID 83656916
5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid
CID 83648852
2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 155250214
5-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2H-triazole-4-carboxylic acid
CID 155250270
5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 155250536
5-[3-(3,4-dichlorophenyl)phenyl]-2H-triazole-4-carboxylic acid
CID 155250572
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1473794
methyl 2-[2-(3-chloro-4-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 80574115
5-acetyl-2-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106696176

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfanyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[[2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfanyl]-2H-triazole-4-carboxylic acid (CID 155250208) is 5-[[2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfanyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[[2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfanyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[[2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfanyl]-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1Sc1csc(-c2ccc(OC(F)(F)F)c(Cl)c2)n1.
What is the InChIKey of 5-[[2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfanyl]-2H-triazole-4-carboxylic acid?
The InChIKey is DDUPEJIXPFIFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF3N4O3S2/c14-6-3-5(1-2-7(6)24-13(15,16)17)10-18-8(4-25-10)26-11-9(12(22)23)19-21-20-11/h1-4H,(H,22,23)(H,19,20,21).
What are the key properties of 5-[[2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfanyl]-2H-triazole-4-carboxylic acid?
5-[[2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfanyl]-2H-triazole-4-carboxylic acid has a molecular weight of 422.80 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfanyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 155250208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).