2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N'-methylacetohydrazide

C12H10F6N6O — CID 2730381

IUPAC2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N'-methylacetohydrazide
SMILESCNNC(=O)Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H10F6N6O/c1-19-20-9(25)5-24-22-10(21-23-24)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-4,19H,5H2,1H3,(H,20,25)
InChIKeyXCZDWXJLVJDLKJ-UHFFFAOYSA-N
MW368.24 g/mol
LogP1.63
Rot. Bonds4

About 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N'-methylacetohydrazide

2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N'-methylacetohydrazide (PubChem CID 2730381) has the molecular formula C12H10F6N6O and a molecular weight of 368.24 g/mol. Its IUPAC name is 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N'-methylacetohydrazide.

Molecular Properties

Compound Name2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N'-methylacetohydrazide
PubChem CID2730381
Molecular FormulaC12H10F6N6O
Molecular Weight368.24 g/mol
Exact Mass368.08
IUPAC Name2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N'-methylacetohydrazide
SMILESCNNC(=O)Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H10F6N6O/c1-19-20-9(25)5-24-22-10(21-23-24)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-4,19H,5H2,1H3,(H,20,25)
InChIKeyXCZDWXJLVJDLKJ-UHFFFAOYSA-N
XLogP1.63
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 51.63
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 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N'-methylacetohydrazide?
The IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N'-methylacetohydrazide (CID 2730381) is 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N'-methylacetohydrazide.
What is the SMILES notation for 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N'-methylacetohydrazide?
The canonical SMILES for 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N'-methylacetohydrazide is CNNC(=O)Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N'-methylacetohydrazide?
The InChIKey is XCZDWXJLVJDLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6N6O/c1-19-20-9(25)5-24-22-10(21-23-24)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-4,19H,5H2,1H3,(H,20,25).
What are the key properties of 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N'-methylacetohydrazide?
2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N'-methylacetohydrazide has a molecular weight of 368.24 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]-N'-methylacetohydrazide is sourced from PubChem (CID 2730381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).