2,3,4,5-tetrafluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide

C10H6F4N4OS — CID 601050

IUPAC2,3,4,5-tetrafluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide
SMILESCSc1n[nH]c(NC(=O)c2cc(F)c(F)c(F)c2F)n1
InChIInChI=1S/C10H6F4N4OS/c1-20-10-16-9(17-18-10)15-8(19)3-2-4(11)6(13)7(14)5(3)12/h2H,1H3,(H2,15,16,17,18,19)
InChIKeyLAXJLDNXVQGSTF-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.34
Rot. Bonds3

About 2,3,4,5-tetrafluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide

2,3,4,5-tetrafluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 601050) has the molecular formula C10H6F4N4OS and a molecular weight of 306.24 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide
PubChem CID601050
Molecular FormulaC10H6F4N4OS
Molecular Weight306.24 g/mol
Exact Mass306.02
IUPAC Name2,3,4,5-tetrafluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide
SMILESCSc1n[nH]c(NC(=O)c2cc(F)c(F)c(F)c2F)n1
InChIInChI=1S/C10H6F4N4OS/c1-20-10-16-9(17-18-10)15-8(19)3-2-4(11)6(13)7(14)5(3)12/h2H,1H3,(H2,15,16,17,18,19)
InChIKeyLAXJLDNXVQGSTF-UHFFFAOYSA-N
XLogP2.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of 2,3,4,5-tetrafluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide (CID 601050) is 2,3,4,5-tetrafluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for 2,3,4,5-tetrafluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for 2,3,4,5-tetrafluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide is CSc1n[nH]c(NC(=O)c2cc(F)c(F)c(F)c2F)n1.
What is the InChIKey of 2,3,4,5-tetrafluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is LAXJLDNXVQGSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4N4OS/c1-20-10-16-9(17-18-10)15-8(19)3-2-4(11)6(13)7(14)5(3)12/h2H,1H3,(H2,15,16,17,18,19).
What are the key properties of 2,3,4,5-tetrafluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide?
2,3,4,5-tetrafluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 306.24 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 601050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).