2-amino-N-[(5-phenyltetrazol-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide

C22H18F3N7O2 — CID 146330631

IUPAC2-amino-N-[(5-phenyltetrazol-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
SMILESNc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)N(N)Cn1nnnc1-c1ccccc1
InChIInChI=1S/C22H18F3N7O2/c23-22(24,25)34-17-9-6-14(7-10-17)16-8-11-19(26)18(12-16)21(33)31(27)13-32-20(28-29-30-32)15-4-2-1-3-5-15/h1-12H,13,26-27H2
InChIKeyYNFQZNYTWOKRTE-UHFFFAOYSA-N
MW469.43 g/mol
LogP3.46
Rot. Bonds6

About 2-amino-N-[(5-phenyltetrazol-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide

2-amino-N-[(5-phenyltetrazol-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide (PubChem CID 146330631) has the molecular formula C22H18F3N7O2 and a molecular weight of 469.43 g/mol. Its IUPAC name is 2-amino-N-[(5-phenyltetrazol-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide.

Molecular Properties

Compound Name2-amino-N-[(5-phenyltetrazol-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
PubChem CID146330631
Molecular FormulaC22H18F3N7O2
Molecular Weight469.43 g/mol
Exact Mass469.15
IUPAC Name2-amino-N-[(5-phenyltetrazol-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
SMILESNc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)N(N)Cn1nnnc1-c1ccccc1
InChIInChI=1S/C22H18F3N7O2/c23-22(24,25)34-17-9-6-14(7-10-17)16-8-11-19(26)18(12-16)21(33)31(27)13-32-20(28-29-30-32)15-4-2-1-3-5-15/h1-12H,13,26-27H2
InChIKeyYNFQZNYTWOKRTE-UHFFFAOYSA-N
XLogP3.46
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-but-3-ynyl-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
CID 134219121
2-amino-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
CID 134219270
2-amino-N-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
CID 134219135
2-amino-N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
CID 146330630
2-amino-N-[[3-(pyridin-2-ylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
CID 134219146
2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912467
2-bromo-5-[4-(trifluoromethoxy)phenyl]benzamide
CID 170794904
3-phenyl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-8-amine
CID 66849312
tert-butyl 3-[amino-[2-amino-5-[4-(trifluoromethoxy)phenyl]benzoyl]amino]pyrrolidine-1-carboxylate
CID 134219199
[2-amino-5-(trifluoromethoxy)phenyl]-phenylmethanone
CID 767339
ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 170695775
methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 154815090

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(5-phenyltetrazol-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide?
The IUPAC name of 2-amino-N-[(5-phenyltetrazol-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide (CID 146330631) is 2-amino-N-[(5-phenyltetrazol-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide.
What is the SMILES notation for 2-amino-N-[(5-phenyltetrazol-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide?
The canonical SMILES for 2-amino-N-[(5-phenyltetrazol-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide is Nc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)N(N)Cn1nnnc1-c1ccccc1.
What is the InChIKey of 2-amino-N-[(5-phenyltetrazol-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide?
The InChIKey is YNFQZNYTWOKRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O2/c23-22(24,25)34-17-9-6-14(7-10-17)16-8-11-19(26)18(12-16)21(33)31(27)13-32-20(28-29-30-32)15-4-2-1-3-5-15/h1-12H,13,26-27H2.
What are the key properties of 2-amino-N-[(5-phenyltetrazol-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide?
2-amino-N-[(5-phenyltetrazol-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide has a molecular weight of 469.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(5-phenyltetrazol-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide is sourced from PubChem (CID 146330631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).