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

C16H11ClF3N5O2 — CID 118624940

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzoic acid
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(C(=O)O)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C16H11ClF3N5O2/c17-11-6-9(22-15-23-14(21)24-25-15)5-10(16(18,19)20)12(11)7-1-3-8(4-2-7)13(26)27/h1-6H,(H,26,27)(H4,21,22,23,24,25)
InChIKeyWNEXBFYOMSFOAH-UHFFFAOYSA-N
MW397.74 g/mol
LogP4.17
Rot. Bonds4

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

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 118624940) has the molecular formula C16H11ClF3N5O2 and a molecular weight of 397.74 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzoic acid
PubChem CID118624940
Molecular FormulaC16H11ClF3N5O2
Molecular Weight397.74 g/mol
Exact Mass397.06
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzoic acid
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(C(=O)O)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C16H11ClF3N5O2/c17-11-6-9(22-15-23-14(21)24-25-15)5-10(16(18,19)20)12(11)7-1-3-8(4-2-7)13(26)27/h1-6H,(H,26,27)(H4,21,22,23,24,25)
InChIKeyWNEXBFYOMSFOAH-UHFFFAOYSA-N
XLogP4.17
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.74
LogP ≤ 54.17
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]benzoic acid?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzoic acid (CID 118624940) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzoic acid is Nc1nc(Nc2cc(Cl)c(-c3ccc(C(=O)O)cc3)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]benzoic acid?
The InChIKey is WNEXBFYOMSFOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5O2/c17-11-6-9(22-15-23-14(21)24-25-15)5-10(16(18,19)20)12(11)7-1-3-8(4-2-7)13(26)27/h1-6H,(H,26,27)(H4,21,22,23,24,25).
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzoic acid?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 397.74 g/mol, XLogP of 4.17, 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]benzoic acid is sourced from PubChem (CID 118624940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).