5-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide

C15H12F3N7O2S — CID 159344674

IUPAC5-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESC=S(N)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C(N)=O)nc2)c1-c1nn[nH]n1
InChIInChI=1S/C15H12F3N7O2S/c1-28(20,27)12-9(15(16,17)18)4-3-8(11(12)14-22-24-25-23-14)7-2-5-10(13(19)26)21-6-7/h2-6H,1H2,(H2,19,26)(H2,20,27)(H,22,23,24,25)
InChIKeySZWVQLQSEFBHBT-UHFFFAOYSA-N
MW411.37 g/mol
LogP1.00
Rot. Bonds4

About 5-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide

5-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide (PubChem CID 159344674) has the molecular formula C15H12F3N7O2S and a molecular weight of 411.37 g/mol. Its IUPAC name is 5-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
PubChem CID159344674
Molecular FormulaC15H12F3N7O2S
Molecular Weight411.37 g/mol
Exact Mass411.07
IUPAC Name5-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESC=S(N)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C(N)=O)nc2)c1-c1nn[nH]n1
InChIInChI=1S/C15H12F3N7O2S/c1-28(20,27)12-9(15(16,17)18)4-3-8(11(12)14-22-24-25-23-14)7-2-5-10(13(19)26)21-6-7/h2-6H,1H2,(H2,19,26)(H2,20,27)(H,22,23,24,25)
InChIKeySZWVQLQSEFBHBT-UHFFFAOYSA-N
XLogP1.00
TPSA153.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide (CID 159344674) is 5-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide is C=S(N)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C(N)=O)nc2)c1-c1nn[nH]n1.
What is the InChIKey of 5-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The InChIKey is SZWVQLQSEFBHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N7O2S/c1-28(20,27)12-9(15(16,17)18)4-3-8(11(12)14-22-24-25-23-14)7-2-5-10(13(19)26)21-6-7/h2-6H,1H2,(H2,19,26)(H2,20,27)(H,22,23,24,25).
What are the key properties of 5-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
5-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide has a molecular weight of 411.37 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(amino-methylidene-oxo-λ6-sulfanyl)-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 159344674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).