2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide

C16H15F8N5O2S — CID 156663947

IUPAC2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
SMILESCC(C)C(=O)N(N)C(=O)C=Cn1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1
InChIInChI=1S/C16H15F8N5O2S/c1-9(2)15(31)29(25)13(30)3-4-28-8-26-14(27-28)10-5-11(16(17,18)19)7-12(6-10)32(20,21,22,23)24/h3-9H,25H2,1-2H3
InChIKeyUIMWNUUZFQGKEG-UHFFFAOYSA-N
MW493.38 g/mol
LogP4.98
Rot. Bonds5

About 2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide

2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide (PubChem CID 156663947) has the molecular formula C16H15F8N5O2S and a molecular weight of 493.38 g/mol. Its IUPAC name is 2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide.

Molecular Properties

Compound Name2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
PubChem CID156663947
Molecular FormulaC16H15F8N5O2S
Molecular Weight493.38 g/mol
Exact Mass493.08
IUPAC Name2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide
SMILESCC(C)C(=O)N(N)C(=O)C=Cn1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1
InChIInChI=1S/C16H15F8N5O2S/c1-9(2)15(31)29(25)13(30)3-4-28-8-26-14(27-28)10-5-11(16(17,18)19)7-12(6-10)32(20,21,22,23)24/h3-9H,25H2,1-2H3
InChIKeyUIMWNUUZFQGKEG-UHFFFAOYSA-N
XLogP4.98
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide?
The IUPAC name of 2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide (CID 156663947) is 2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide.
What is the SMILES notation for 2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide?
The canonical SMILES for 2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide is CC(C)C(=O)N(N)C(=O)C=Cn1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1.
What is the InChIKey of 2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide?
The InChIKey is UIMWNUUZFQGKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F8N5O2S/c1-9(2)15(31)29(25)13(30)3-4-28-8-26-14(27-28)10-5-11(16(17,18)19)7-12(6-10)32(20,21,22,23)24/h3-9H,25H2,1-2H3.
What are the key properties of 2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide?
2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide has a molecular weight of 493.38 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]propanehydrazide is sourced from PubChem (CID 156663947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).