3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid

C17H12F4N4O3 — CID 126645259

IUPAC3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c(F)c1
InChIInChI=1S/C17H12F4N4O3/c18-13-7-10(16(26)27)1-6-14(13)22-8-15-23-9-25(24-15)11-2-4-12(5-3-11)28-17(19,20)21/h1-7,9,22H,8H2,(H,26,27)
InChIKeyYJHJITJBCUKOKO-UHFFFAOYSA-N
MW396.30 g/mol
LogP3.62
Rot. Bonds6

About 3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid

3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid (PubChem CID 126645259) has the molecular formula C17H12F4N4O3 and a molecular weight of 396.30 g/mol. Its IUPAC name is 3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid
PubChem CID126645259
Molecular FormulaC17H12F4N4O3
Molecular Weight396.30 g/mol
Exact Mass396.08
IUPAC Name3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c(F)c1
InChIInChI=1S/C17H12F4N4O3/c18-13-7-10(16(26)27)1-6-14(13)22-8-15-23-9-25(24-15)11-2-4-12(5-3-11)28-17(19,20)21/h1-7,9,22H,8H2,(H,26,27)
InChIKeyYJHJITJBCUKOKO-UHFFFAOYSA-N
XLogP3.62
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid with MolForge

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Related Compounds

imino-[3-methoxy-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoyl]iminoazanium
CID 126670030
[2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoyl]imino-iminoazanium
CID 126653113
methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate
CID 126646823
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
tert-butyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90404128
tert-butyl N-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate
CID 147323525
4-[methyl-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbonyl]amino]benzoic acid
CID 126645301
(E)-3-[2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid
CID 90412510
2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404204
4-fluoro-3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677314
[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate
CID 151572412
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid?
The IUPAC name of 3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid (CID 126645259) is 3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid is O=C(O)c1ccc(NCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid?
The InChIKey is YJHJITJBCUKOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4O3/c18-13-7-10(16(26)27)1-6-14(13)22-8-15-23-9-25(24-15)11-2-4-12(5-3-11)28-17(19,20)21/h1-7,9,22H,8H2,(H,26,27).
What are the key properties of 3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid?
3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid has a molecular weight of 396.30 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid is sourced from PubChem (CID 126645259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).