6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid

C15H10ClF3N4O3S — CID 22226750

IUPAC6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid
SMILESCc1cc(-c2nc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)O)cn2)ccc1Cl
InChIInChI=1S/C15H10ClF3N4O3S/c1-8-6-9(2-4-11(8)16)13-21-14(15(17,18)19)22-23(13)12-5-3-10(7-20-12)27(24,25)26/h2-7H,1H3,(H,24,25,26)
InChIKeyKDKLNNBUFVPEBN-UHFFFAOYSA-N
MW418.78 g/mol
LogP3.56
Rot. Bonds3

About 6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid

6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid (PubChem CID 22226750) has the molecular formula C15H10ClF3N4O3S and a molecular weight of 418.78 g/mol. Its IUPAC name is 6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid.

Molecular Properties

Compound Name6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid
PubChem CID22226750
Molecular FormulaC15H10ClF3N4O3S
Molecular Weight418.78 g/mol
Exact Mass418.01
IUPAC Name6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid
SMILESCc1cc(-c2nc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)O)cn2)ccc1Cl
InChIInChI=1S/C15H10ClF3N4O3S/c1-8-6-9(2-4-11(8)16)13-21-14(15(17,18)19)22-23(13)12-5-3-10(7-20-12)27(24,25)26/h2-7H,1H3,(H,24,25,26)
InChIKeyKDKLNNBUFVPEBN-UHFFFAOYSA-N
XLogP3.56
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.78
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid?
The IUPAC name of 6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid (CID 22226750) is 6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid.
What is the SMILES notation for 6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid?
The canonical SMILES for 6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid is Cc1cc(-c2nc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)O)cn2)ccc1Cl.
What is the InChIKey of 6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid?
The InChIKey is KDKLNNBUFVPEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N4O3S/c1-8-6-9(2-4-11(8)16)13-21-14(15(17,18)19)22-23(13)12-5-3-10(7-20-12)27(24,25)26/h2-7H,1H3,(H,24,25,26).
What are the key properties of 6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid?
6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid has a molecular weight of 418.78 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-chloro-3-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-sulfonic acid is sourced from PubChem (CID 22226750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).