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

C14H12F6N6O2 — CID 2730766

IUPACN'-acetyl-2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanehydrazide
SMILESCC(=O)NNC(=O)C(C)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H12F6N6O2/c1-6(12(28)23-21-7(2)27)26-24-11(22-25-26)8-3-9(13(15,16)17)5-10(4-8)14(18,19)20/h3-6H,1-2H3,(H,21,27)(H,23,28)
InChIKeyXICBXBZSQRIRCW-UHFFFAOYSA-N
MW410.28 g/mol
LogP2.11
Rot. Bonds3

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

N'-acetyl-2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanehydrazide (PubChem CID 2730766) has the molecular formula C14H12F6N6O2 and a molecular weight of 410.28 g/mol. Its IUPAC name is N'-acetyl-2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanehydrazide.

Molecular Properties

Compound NameN'-acetyl-2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanehydrazide
PubChem CID2730766
Molecular FormulaC14H12F6N6O2
Molecular Weight410.28 g/mol
Exact Mass410.09
IUPAC NameN'-acetyl-2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanehydrazide
SMILESCC(=O)NNC(=O)C(C)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H12F6N6O2/c1-6(12(28)23-21-7(2)27)26-24-11(22-25-26)8-3-9(13(15,16)17)5-10(4-8)14(18,19)20/h3-6H,1-2H3,(H,21,27)(H,23,28)
InChIKeyXICBXBZSQRIRCW-UHFFFAOYSA-N
XLogP2.11
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 52.11
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 N'-acetyl-2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanehydrazide?
The IUPAC name of N'-acetyl-2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanehydrazide (CID 2730766) is N'-acetyl-2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanehydrazide.
What is the SMILES notation for N'-acetyl-2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanehydrazide?
The canonical SMILES for N'-acetyl-2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanehydrazide is CC(=O)NNC(=O)C(C)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of N'-acetyl-2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanehydrazide?
The InChIKey is XICBXBZSQRIRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F6N6O2/c1-6(12(28)23-21-7(2)27)26-24-11(22-25-26)8-3-9(13(15,16)17)5-10(4-8)14(18,19)20/h3-6H,1-2H3,(H,21,27)(H,23,28).
What are the key properties of N'-acetyl-2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanehydrazide?
N'-acetyl-2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanehydrazide has a molecular weight of 410.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-2-[5-[3,5-bis(trifluoromethyl)phenyl]tetrazol-2-yl]propanehydrazide is sourced from PubChem (CID 2730766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).