2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]naphthalene-1,4-dione

C21H15F3N4O2 — CID 155513195

IUPAC2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]naphthalene-1,4-dione
SMILESO=C1C=C(NCc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)C(=O)c2ccccc21
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)14-7-5-13(6-8-14)11-28-12-15(26-27-28)10-25-18-9-19(29)16-3-1-2-4-17(16)20(18)30/h1-9,12,25H,10-11H2
InChIKeyNVDZZWBJVQLXAU-UHFFFAOYSA-N
MW412.37 g/mol
LogP3.40
Rot. Bonds5

About 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]naphthalene-1,4-dione

2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]naphthalene-1,4-dione (PubChem CID 155513195) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]naphthalene-1,4-dione
PubChem CID155513195
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]naphthalene-1,4-dione
SMILESO=C1C=C(NCc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)C(=O)c2ccccc21
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)14-7-5-13(6-8-14)11-28-12-15(26-27-28)10-25-18-9-19(29)16-3-1-2-4-17(16)20(18)30/h1-9,12,25H,10-11H2
InChIKeyNVDZZWBJVQLXAU-UHFFFAOYSA-N
XLogP3.40
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134134012
1-benzyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
CID 24633183
4-diphenylphosphanyl-N-[[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]benzamide
CID 58481677
N-[(1-benzyltriazol-4-yl)methyl]-2-(5-phenyl-1,3,4-oxadiazol-2-yl)aniline
CID 134811851
2-[(1-benzyltriazol-4-yl)methylamino]acetic acid
CID 102473436
2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 134941621
[1-(pyridin-4-ylmethyl)triazol-4-yl]methanol
CID 62402022
2-[4-[4-[2-(1-benzyltriazol-4-yl)ethyl]phenyl]phenyl]-2-methylpropanoic acid
CID 90047737
N-[(1-benzyltriazol-4-yl)methyl]cyclopropanamine
CID 66193410
1,4-dibenzyltriazole
CID 56663361
1-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylbenzoate
CID 67548225
N-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 42292618

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]naphthalene-1,4-dione?
The IUPAC name of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]naphthalene-1,4-dione (CID 155513195) is 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]naphthalene-1,4-dione?
The canonical SMILES for 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]naphthalene-1,4-dione is O=C1C=C(NCc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]naphthalene-1,4-dione?
The InChIKey is NVDZZWBJVQLXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c22-21(23,24)14-7-5-13(6-8-14)11-28-12-15(26-27-28)10-25-18-9-19(29)16-3-1-2-4-17(16)20(18)30/h1-9,12,25H,10-11H2.
What are the key properties of 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]naphthalene-1,4-dione?
2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]naphthalene-1,4-dione has a molecular weight of 412.37 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methylamino]naphthalene-1,4-dione is sourced from PubChem (CID 155513195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).