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

C14H9ClF3N6O2S- — CID 90398649

IUPAC5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfinate
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)[O-])nc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C14H10ClF3N6O2S/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)27(25)26/h1-5H,(H,25,26)(H4,19,21,22,23,24)/p-1
InChIKeyTULOLSURKVPGQI-UHFFFAOYSA-M
MW417.78 g/mol
LogP3.10
Rot. Bonds4

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

5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfinate (PubChem CID 90398649) has the molecular formula C14H9ClF3N6O2S- and a molecular weight of 417.78 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-sulfinate.

Molecular Properties

Compound Name5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfinate
PubChem CID90398649
Molecular FormulaC14H9ClF3N6O2S-
Molecular Weight417.78 g/mol
Exact Mass417.02
IUPAC Name5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfinate
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(S(=O)[O-])nc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C14H10ClF3N6O2S/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)27(25)26/h1-5H,(H,25,26)(H4,19,21,22,23,24)/p-1
InChIKeyTULOLSURKVPGQI-UHFFFAOYSA-M
XLogP3.10
TPSA132.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.78
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', '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-sulfinate?
The IUPAC name of 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfinate (CID 90398649) is 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfinate.
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-sulfinate?
The canonical SMILES for 5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfinate is Nc1nc(Nc2cc(Cl)c(-c3ccc(S(=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-sulfinate?
The InChIKey is TULOLSURKVPGQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10ClF3N6O2S/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)27(25)26/h1-5H,(H,25,26)(H4,19,21,22,23,24)/p-1.
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-sulfinate?
5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfinate has a molecular weight of 417.78 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 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-sulfinate is sourced from PubChem (CID 90398649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).