4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate

C15H10F4N5O2S- — CID 118632574

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate
SMILESNc1nc(Nc2cc(F)c(-c3ccc(S(=O)[O-])cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H11F4N5O2S/c16-11-6-8(21-14-22-13(20)23-24-14)5-10(15(17,18)19)12(11)7-1-3-9(4-2-7)27(25)26/h1-6H,(H,25,26)(H4,20,21,22,23,24)/p-1
InChIKeyYHMBCUFDLFEZAX-UHFFFAOYSA-M
MW400.34 g/mol
LogP3.19
Rot. Bonds4

About 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate (PubChem CID 118632574) has the molecular formula C15H10F4N5O2S- and a molecular weight of 400.34 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate
PubChem CID118632574
Molecular FormulaC15H10F4N5O2S-
Molecular Weight400.34 g/mol
Exact Mass400.05
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate
SMILESNc1nc(Nc2cc(F)c(-c3ccc(S(=O)[O-])cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H11F4N5O2S/c16-11-6-8(21-14-22-13(20)23-24-14)5-10(15(17,18)19)12(11)7-1-3-9(4-2-7)27(25)26/h1-6H,(H,25,26)(H4,20,21,22,23,24)/p-1
InChIKeyYHMBCUFDLFEZAX-UHFFFAOYSA-M
XLogP3.19
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632506
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonamide
CID 118632576
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 85470227
3-N-[3-fluoro-4-(4-methanimidoylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632580
3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141413826
3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
CID 141413835
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
CID 118624843
3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118625103
3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141410982
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid
CID 90391240
3-N-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632483
3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 72714706

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate (CID 118632574) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate is Nc1nc(Nc2cc(F)c(-c3ccc(S(=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-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate?
The InChIKey is YHMBCUFDLFEZAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11F4N5O2S/c16-11-6-8(21-14-22-13(20)23-24-14)5-10(15(17,18)19)12(11)7-1-3-9(4-2-7)27(25)26/h1-6H,(H,25,26)(H4,20,21,22,23,24)/p-1.
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate has a molecular weight of 400.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-fluoro-6-(trifluoromethyl)phenyl]benzenesulfinate is sourced from PubChem (CID 118632574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).