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

C14H10ClF3N6O3S — CID 90391490

IUPAC5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonic acid
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)O)nc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C14H10ClF3N6O3S/c15-9-4-7(21-13-22-12(19)23-24-13)3-8(14(16,17)18)11(9)6-1-2-10(20-5-6)28(25,26)27/h1-5H,(H,25,26,27)(H4,19,21,22,23,24)
InChIKeyNCHGPFDUSMEOQP-UHFFFAOYSA-N
MW434.79 g/mol
LogP3.11
Rot. Bonds4

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

5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonic acid (PubChem CID 90391490) has the molecular formula C14H10ClF3N6O3S and a molecular weight of 434.79 g/mol. Its IUPAC name is 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonic acid.

Molecular Properties

Compound Name5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonic acid
PubChem CID90391490
Molecular FormulaC14H10ClF3N6O3S
Molecular Weight434.79 g/mol
Exact Mass434.02
IUPAC Name5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonic acid
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)O)nc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C14H10ClF3N6O3S/c15-9-4-7(21-13-22-12(19)23-24-13)3-8(14(16,17)18)11(9)6-1-2-10(20-5-6)28(25,26)27/h1-5H,(H,25,26,27)(H4,19,21,22,23,24)
InChIKeyNCHGPFDUSMEOQP-UHFFFAOYSA-N
XLogP3.11
TPSA146.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.79
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonic acid?
The IUPAC name of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonic acid (CID 90391490) is 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonic acid.
What is the SMILES notation for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonic acid?
The canonical SMILES for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonic acid is Nc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)(=O)O)nc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonic acid?
The InChIKey is NCHGPFDUSMEOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N6O3S/c15-9-4-7(21-13-22-12(19)23-24-13)3-8(14(16,17)18)11(9)6-1-2-10(20-5-6)28(25,26)27/h1-5H,(H,25,26,27)(H4,19,21,22,23,24).
What are the key properties of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonic acid?
5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonic acid has a molecular weight of 434.79 g/mol, XLogP of 3.11, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonic acid is sourced from PubChem (CID 90391490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).