4-tert-butyl-N'-[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]benzohydrazide

C21H21F3N6O2 — CID 2730912

IUPAC4-tert-butyl-N'-[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]benzohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C21H21F3N6O2/c1-20(2,3)15-9-7-13(8-10-15)19(32)27-25-17(31)12-30-28-18(26-29-30)14-5-4-6-16(11-14)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,31)(H,27,32)
InChIKeyCASCLURBVVVJRT-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.12
Rot. Bonds4

About 4-tert-butyl-N'-[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]benzohydrazide

4-tert-butyl-N'-[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]benzohydrazide (PubChem CID 2730912) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 4-tert-butyl-N'-[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-tert-butyl-N'-[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]benzohydrazide
PubChem CID2730912
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name4-tert-butyl-N'-[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]benzohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C21H21F3N6O2/c1-20(2,3)15-9-7-13(8-10-15)19(32)27-25-17(31)12-30-28-18(26-29-30)14-5-4-6-16(11-14)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,31)(H,27,32)
InChIKeyCASCLURBVVVJRT-UHFFFAOYSA-N
XLogP3.12
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-tert-butyl-N'-[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]benzohydrazide?
The IUPAC name of 4-tert-butyl-N'-[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]benzohydrazide (CID 2730912) is 4-tert-butyl-N'-[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]benzohydrazide.
What is the SMILES notation for 4-tert-butyl-N'-[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]benzohydrazide?
The canonical SMILES for 4-tert-butyl-N'-[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]benzohydrazide is CC(C)(C)c1ccc(C(=O)NNC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 4-tert-butyl-N'-[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]benzohydrazide?
The InChIKey is CASCLURBVVVJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-20(2,3)15-9-7-13(8-10-15)19(32)27-25-17(31)12-30-28-18(26-29-30)14-5-4-6-16(11-14)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,31)(H,27,32).
What are the key properties of 4-tert-butyl-N'-[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]benzohydrazide?
4-tert-butyl-N'-[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]benzohydrazide has a molecular weight of 446.43 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N'-[2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetyl]benzohydrazide is sourced from PubChem (CID 2730912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).