N'-[(Z)-1-hydroxy-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enyl]butanehydrazide

C16H17F8N5O2S — CID 146270670

IUPACN'-[(Z)-1-hydroxy-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enyl]butanehydrazide
SMILESCCCC(=O)NNC(O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1
InChIInChI=1S/C16H17F8N5O2S/c1-2-3-13(30)26-27-14(31)4-5-29-9-25-15(28-29)10-6-11(16(17,18)19)8-12(7-10)32(20,21,22,23)24/h4-9,14,27,31H,2-3H2,1H3,(H,26,30)/b5-4-
InChIKeyCCMNXBCPKHQSTE-PLNGDYQASA-N
MW495.40 g/mol
LogP4.83
Rot. Bonds8

About N'-[(Z)-1-hydroxy-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enyl]butanehydrazide

N'-[(Z)-1-hydroxy-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enyl]butanehydrazide (PubChem CID 146270670) has the molecular formula C16H17F8N5O2S and a molecular weight of 495.40 g/mol. Its IUPAC name is N'-[(Z)-1-hydroxy-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enyl]butanehydrazide.

Molecular Properties

Compound NameN'-[(Z)-1-hydroxy-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enyl]butanehydrazide
PubChem CID146270670
Molecular FormulaC16H17F8N5O2S
Molecular Weight495.40 g/mol
Exact Mass495.10
IUPAC NameN'-[(Z)-1-hydroxy-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enyl]butanehydrazide
SMILESCCCC(=O)NNC(O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1
InChIInChI=1S/C16H17F8N5O2S/c1-2-3-13(30)26-27-14(31)4-5-29-9-25-15(28-29)10-6-11(16(17,18)19)8-12(7-10)32(20,21,22,23)24/h4-9,14,27,31H,2-3H2,1H3,(H,26,30)/b5-4-
InChIKeyCCMNXBCPKHQSTE-PLNGDYQASA-N
XLogP4.83
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 N'-[(Z)-1-hydroxy-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enyl]butanehydrazide?
The IUPAC name of N'-[(Z)-1-hydroxy-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enyl]butanehydrazide (CID 146270670) is N'-[(Z)-1-hydroxy-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enyl]butanehydrazide.
What is the SMILES notation for N'-[(Z)-1-hydroxy-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enyl]butanehydrazide?
The canonical SMILES for N'-[(Z)-1-hydroxy-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enyl]butanehydrazide is CCCC(=O)NNC(O)/C=C\n1cnc(-c2cc(C(F)(F)F)cc(S(F)(F)(F)(F)F)c2)n1.
What is the InChIKey of N'-[(Z)-1-hydroxy-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enyl]butanehydrazide?
The InChIKey is CCMNXBCPKHQSTE-PLNGDYQASA-N. The full InChI is InChI=1S/C16H17F8N5O2S/c1-2-3-13(30)26-27-14(31)4-5-29-9-25-15(28-29)10-6-11(16(17,18)19)8-12(7-10)32(20,21,22,23)24/h4-9,14,27,31H,2-3H2,1H3,(H,26,30)/b5-4-.
What are the key properties of N'-[(Z)-1-hydroxy-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enyl]butanehydrazide?
N'-[(Z)-1-hydroxy-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enyl]butanehydrazide has a molecular weight of 495.40 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-hydroxy-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enyl]butanehydrazide is sourced from PubChem (CID 146270670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).