3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoic acid

C17H12ClF3N4O3 — CID 126645585

IUPAC3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c(Cl)c1
InChIInChI=1S/C17H12ClF3N4O3/c18-14-7-10(15(26)27)1-2-11(14)8-22-16-23-9-25(24-16)12-3-5-13(6-4-12)28-17(19,20)21/h1-7,9H,8H2,(H,22,24)(H,26,27)
InChIKeyYNBXUPKALLOCCL-UHFFFAOYSA-N
MW412.76 g/mol
LogP4.13
Rot. Bonds6

About 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoic acid

3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoic acid (PubChem CID 126645585) has the molecular formula C17H12ClF3N4O3 and a molecular weight of 412.76 g/mol. Its IUPAC name is 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoic acid
PubChem CID126645585
Molecular FormulaC17H12ClF3N4O3
Molecular Weight412.76 g/mol
Exact Mass412.06
IUPAC Name3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c(Cl)c1
InChIInChI=1S/C17H12ClF3N4O3/c18-14-7-10(15(26)27)1-2-11(14)8-22-16-23-9-25(24-16)12-3-5-13(6-4-12)28-17(19,20)21/h1-7,9H,8H2,(H,22,24)(H,26,27)
InChIKeyYNBXUPKALLOCCL-UHFFFAOYSA-N
XLogP4.13
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.76
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoic acid (CID 126645585) is 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoic acid?
The InChIKey is YNBXUPKALLOCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O3/c18-14-7-10(15(26)27)1-2-11(14)8-22-16-23-9-25(24-16)12-3-5-13(6-4-12)28-17(19,20)21/h1-7,9H,8H2,(H,22,24)(H,26,27).
What are the key properties of 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoic acid?
3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoic acid has a molecular weight of 412.76 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 126645585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).