N'-(3-chlorophenyl)sulfonyl-2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetohydrazide

C16H12ClF3N6O3S — CID 2730774

IUPACN'-(3-chlorophenyl)sulfonyl-2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetohydrazide
SMILESO=C(Cn1nnc(-c2ccccc2C(F)(F)F)n1)NNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H12ClF3N6O3S/c17-10-4-3-5-11(8-10)30(28,29)25-21-14(27)9-26-23-15(22-24-26)12-6-1-2-7-13(12)16(18,19)20/h1-8,25H,9H2,(H,21,27)
InChIKeyIGLRKUTUXPGLQH-UHFFFAOYSA-N
MW460.83 g/mol
LogP2.02
Rot. Bonds6

About N'-(3-chlorophenyl)sulfonyl-2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetohydrazide

N'-(3-chlorophenyl)sulfonyl-2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetohydrazide (PubChem CID 2730774) has the molecular formula C16H12ClF3N6O3S and a molecular weight of 460.83 g/mol. Its IUPAC name is N'-(3-chlorophenyl)sulfonyl-2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetohydrazide.

Molecular Properties

Compound NameN'-(3-chlorophenyl)sulfonyl-2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetohydrazide
PubChem CID2730774
Molecular FormulaC16H12ClF3N6O3S
Molecular Weight460.83 g/mol
Exact Mass460.03
IUPAC NameN'-(3-chlorophenyl)sulfonyl-2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetohydrazide
SMILESO=C(Cn1nnc(-c2ccccc2C(F)(F)F)n1)NNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H12ClF3N6O3S/c17-10-4-3-5-11(8-10)30(28,29)25-21-14(27)9-26-23-15(22-24-26)12-6-1-2-7-13(12)16(18,19)20/h1-8,25H,9H2,(H,21,27)
InChIKeyIGLRKUTUXPGLQH-UHFFFAOYSA-N
XLogP2.02
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.83
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-chlorophenyl)sulfonyl-2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetohydrazide?
The IUPAC name of N'-(3-chlorophenyl)sulfonyl-2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetohydrazide (CID 2730774) is N'-(3-chlorophenyl)sulfonyl-2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetohydrazide.
What is the SMILES notation for N'-(3-chlorophenyl)sulfonyl-2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetohydrazide?
The canonical SMILES for N'-(3-chlorophenyl)sulfonyl-2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetohydrazide is O=C(Cn1nnc(-c2ccccc2C(F)(F)F)n1)NNS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of N'-(3-chlorophenyl)sulfonyl-2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetohydrazide?
The InChIKey is IGLRKUTUXPGLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N6O3S/c17-10-4-3-5-11(8-10)30(28,29)25-21-14(27)9-26-23-15(22-24-26)12-6-1-2-7-13(12)16(18,19)20/h1-8,25H,9H2,(H,21,27).
What are the key properties of N'-(3-chlorophenyl)sulfonyl-2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetohydrazide?
N'-(3-chlorophenyl)sulfonyl-2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetohydrazide has a molecular weight of 460.83 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chlorophenyl)sulfonyl-2-[5-[2-(trifluoromethyl)phenyl]tetrazol-2-yl]acetohydrazide is sourced from PubChem (CID 2730774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).