N'-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzohydrazide

C16H11ClF3N5OS — CID 147887796

IUPACN'-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzohydrazide
SMILESO=C(NNc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-n2cn[nH]c2=S)cc1
InChIInChI=1S/C16H11ClF3N5OS/c17-13-6-3-10(7-12(13)16(18,19)20)22-23-14(26)9-1-4-11(5-2-9)25-8-21-24-15(25)27/h1-8,22H,(H,23,26)(H,24,27)
InChIKeyIBRFPLRIJGEABW-UHFFFAOYSA-N
MW413.81 g/mol
LogP4.36
Rot. Bonds4

About N'-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzohydrazide

N'-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzohydrazide (PubChem CID 147887796) has the molecular formula C16H11ClF3N5OS and a molecular weight of 413.81 g/mol. Its IUPAC name is N'-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzohydrazide.

Molecular Properties

Compound NameN'-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzohydrazide
PubChem CID147887796
Molecular FormulaC16H11ClF3N5OS
Molecular Weight413.81 g/mol
Exact Mass413.03
IUPAC NameN'-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzohydrazide
SMILESO=C(NNc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-n2cn[nH]c2=S)cc1
InChIInChI=1S/C16H11ClF3N5OS/c17-13-6-3-10(7-12(13)16(18,19)20)22-23-14(26)9-1-4-11(5-2-9)25-8-21-24-15(25)27/h1-8,22H,(H,23,26)(H,24,27)
InChIKeyIBRFPLRIJGEABW-UHFFFAOYSA-N
XLogP4.36
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.81
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-[4-chloro-3-(trifluoromethyl)anilino]-1-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of N'-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzohydrazide?
The IUPAC name of N'-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzohydrazide (CID 147887796) is N'-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzohydrazide.
What is the SMILES notation for N'-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzohydrazide?
The canonical SMILES for N'-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzohydrazide is O=C(NNc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(-n2cn[nH]c2=S)cc1.
What is the InChIKey of N'-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzohydrazide?
The InChIKey is IBRFPLRIJGEABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5OS/c17-13-6-3-10(7-12(13)16(18,19)20)22-23-14(26)9-1-4-11(5-2-9)25-8-21-24-15(25)27/h1-8,22H,(H,23,26)(H,24,27).
What are the key properties of N'-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzohydrazide?
N'-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzohydrazide has a molecular weight of 413.81 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-chloro-3-(trifluoromethyl)phenyl]-4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzohydrazide is sourced from PubChem (CID 147887796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).