4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid

C16H10ClF4N5O2 — CID 90391240

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(C(=O)O)c(F)c3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C16H10ClF4N5O2/c17-10-5-7(23-15-24-14(22)25-26-15)4-9(16(19,20)21)12(10)6-1-2-8(13(27)28)11(18)3-6/h1-5H,(H,27,28)(H4,22,23,24,25,26)
InChIKeyIPBKSQILLROFIY-UHFFFAOYSA-N
MW415.73 g/mol
LogP4.31
Rot. Bonds4

About 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid (PubChem CID 90391240) has the molecular formula C16H10ClF4N5O2 and a molecular weight of 415.73 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid
PubChem CID90391240
Molecular FormulaC16H10ClF4N5O2
Molecular Weight415.73 g/mol
Exact Mass415.05
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(C(=O)O)c(F)c3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C16H10ClF4N5O2/c17-10-5-7(23-15-24-14(22)25-26-15)4-9(16(19,20)21)12(10)6-1-2-8(13(27)28)11(18)3-6/h1-5H,(H,27,28)(H4,22,23,24,25,26)
InChIKeyIPBKSQILLROFIY-UHFFFAOYSA-N
XLogP4.31
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.73
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid (CID 90391240) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid is Nc1nc(Nc2cc(Cl)c(-c3ccc(C(=O)O)c(F)c3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid?
The InChIKey is IPBKSQILLROFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4N5O2/c17-10-5-7(23-15-24-14(22)25-26-15)4-9(16(19,20)21)12(10)6-1-2-8(13(27)28)11(18)3-6/h1-5H,(H,27,28)(H4,22,23,24,25,26).
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid has a molecular weight of 415.73 g/mol, XLogP of 4.31, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 90391240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).