2-[(4-amino-3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]tetrazol-5-one

C16H14F3N5O — CID 67175992

IUPAC2-[(4-amino-3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]tetrazol-5-one
SMILESCc1cc(Cn2nnc(=O)n2-c2cccc(C(F)(F)F)c2)ccc1N
InChIInChI=1S/C16H14F3N5O/c1-10-7-11(5-6-14(10)20)9-23-22-21-15(25)24(23)13-4-2-3-12(8-13)16(17,18)19/h2-8H,9,20H2,1H3
InChIKeyINFGKDWNQNRQNL-UHFFFAOYSA-N
MW349.32 g/mol
LogP2.39
Rot. Bonds3

About 2-[(4-amino-3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]tetrazol-5-one

2-[(4-amino-3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]tetrazol-5-one (PubChem CID 67175992) has the molecular formula C16H14F3N5O and a molecular weight of 349.32 g/mol. Its IUPAC name is 2-[(4-amino-3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]tetrazol-5-one.

Molecular Properties

Compound Name2-[(4-amino-3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]tetrazol-5-one
PubChem CID67175992
Molecular FormulaC16H14F3N5O
Molecular Weight349.32 g/mol
Exact Mass349.12
IUPAC Name2-[(4-amino-3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]tetrazol-5-one
SMILESCc1cc(Cn2nnc(=O)n2-c2cccc(C(F)(F)F)c2)ccc1N
InChIInChI=1S/C16H14F3N5O/c1-10-7-11(5-6-14(10)20)9-23-22-21-15(25)24(23)13-4-2-3-12(8-13)16(17,18)19/h2-8H,9,20H2,1H3
InChIKeyINFGKDWNQNRQNL-UHFFFAOYSA-N
XLogP2.39
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-amino-3-methylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]tetrazol-5-one
CID 67175145
4-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 87908513
2-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 43436206
4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 172992549
1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine
CID 43554040
3-amino-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one;hydrochloride
CID 122715031
4-(3-chlorophenyl)-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
CID 5188117
3-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 18439300
5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 162542331
(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 27233869
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
(3S,4S)-3-methyl-4-[(4-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 1108196

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]tetrazol-5-one?
The IUPAC name of 2-[(4-amino-3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]tetrazol-5-one (CID 67175992) is 2-[(4-amino-3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]tetrazol-5-one.
What is the SMILES notation for 2-[(4-amino-3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]tetrazol-5-one?
The canonical SMILES for 2-[(4-amino-3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]tetrazol-5-one is Cc1cc(Cn2nnc(=O)n2-c2cccc(C(F)(F)F)c2)ccc1N.
What is the InChIKey of 2-[(4-amino-3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]tetrazol-5-one?
The InChIKey is INFGKDWNQNRQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O/c1-10-7-11(5-6-14(10)20)9-23-22-21-15(25)24(23)13-4-2-3-12(8-13)16(17,18)19/h2-8H,9,20H2,1H3.
What are the key properties of 2-[(4-amino-3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]tetrazol-5-one?
2-[(4-amino-3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]tetrazol-5-one has a molecular weight of 349.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]tetrazol-5-one is sourced from PubChem (CID 67175992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).